ISDA: 9I29

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IZC

IUPAC Name: ~{N}-(3-chloranyl-4-methoxy-phenyl)-~{N}-[(1~{S})-2-oxidanylidene-2-[(phenylmethyl)amino]-1-(4-sulfamoylphenyl)ethyl]prop-2-ynamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)[C@@H](Nc1ccccc1)c1ccccc1

InChI: InChI=1S/C21H20N2O/c24-21(22-16-17-10-4-1-5-11-17)20(18-12-6-2-7-13-18)23-19-14-8-3-9-15-19/h1-15,20,23H,16H2,(H,22,24)/t20-/m0/s1

InChI Key: RGGRUKZTYAOSAC-FQEVSTJZSA-N

Physiochemical Descriptor:

Formula: C25 H22 Cl N3 O5 S

Molecular weight: 511.977

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(3-chloranyl-4-methoxy-phenyl)-~{N}-[(1~{S})-2-oxidanylidene-2-[(phenylmethyl)amino]-1-(4-sulfamoylphenyl)ethyl]prop-2-ynamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H22ClN3O5S/c1-3-23(30)29(19-11-14-22(34-2)21(26)15-19)24(18-9-12-20(13-10-18)35(27,32)33)25(31)28-16-17-7-5-4-6-8-17/h1,4-15,24H,16H2,2H3,(H,28,31)(H2,27,32,33)/t24-/m1/s1
InChIKey	InChI	1.06	RIRHXJNXTHMIAC-XMMPIXPASA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1Cl)N([C@H](C(=O)NCc2ccccc2)c3ccc(cc3)[S](N)(=O)=O)C(=O)C#C
SMILES	CACTVS	3.385	COc1ccc(cc1Cl)N([CH](C(=O)NCc2ccccc2)c3ccc(cc3)[S](N)(=O)=O)C(=O)C#C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1Cl)N([C@@H](c2ccc(cc2)S(=O)(=O)N)C(=O)NCc3ccccc3)C(=O)C#C
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1Cl)N(C(c2ccc(cc2)S(=O)(=O)N)C(=O)NCc3ccccc3)C(=O)C#C