ISDA: 9T57

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JTO

IUPAC Name: (2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-[4-[[2-oxidanylidene-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-1,2,3-triazol-1-yl]-~{N}-(4-sulfamoylphenyl)oxane-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)[C@@H]1CCC[C@H](n2cc(COc3ccc4ccc(=O)oc4c3)nn2)O1

InChI: InChI=1S/C24H22N4O5/c29-23-12-10-16-9-11-19(13-21(16)33-23)31-15-18-14-28(27-26-18)22-8-4-7-20(32-22)24(30)25-17-5-2-1-3-6-17/h1-3,5-6,9-14,20,22H,4,7-8,15H2,(H,25,30)/t20-,22+/m0/s1

InChI Key: KVVINGSWVMQOMN-RBBKRZOGSA-N

Physiochemical Descriptor:

Formula: C25 H22 F3 N5 O10 S

Molecular weight: 641.530

Hydrogen Bond Acceptor: 13

Hydrogen Bond Donor: 5

Rotatable Bonds: 11

Heavy Atoms: 44

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-[4-[[2-oxidanylidene-4-(trifluoromethyl)chromen-7-yl]oxymethyl]-1,2,3-triazol-1-yl]-~{N}-(4-sulfamoylphenyl)oxane-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H22F3N5O10S/c26-25(27,28)16-8-18(34)42-17-7-13(3-6-15(16)17)41-10-12-9-33(32-31-12)24-21(37)19(35)20(36)22(43-24)23(38)30-11-1-4-14(5-2-11)44(29,39)40/h1-9,19-22,24,35-37H,10H2,(H,30,38)(H2,29,39,40)/t19-,20+,21+,22+,24-/m1/s1
InChIKey	InChI	1.06	NWTKZAOHIXPQJS-XALOWKIYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc(NC(=O)[C@H]2O[C@H]([C@@H](O)[C@H](O)[C@@H]2O)n3cc(COc4ccc5c(OC(=O)C=C5C(F)(F)F)c4)nn3)cc1
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(NC(=O)[CH]2O[CH]([CH](O)[CH](O)[CH]2O)n3cc(COc4ccc5c(OC(=O)C=C5C(F)(F)F)c4)nn3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC(=O)[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)n3cc(nn3)COc4ccc5c(c4)OC(=O)C=C5C(F)(F)F)O)O)O)S(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC(=O)C2C(C(C(C(O2)n3cc(nn3)COc4ccc5c(c4)OC(=O)C=C5C(F)(F)F)O)O)O)S(=O)(=O)N

Feedback Form