ISDA: 11TL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DAM

IUPAC Name: N-[(3-{[3-(5-chlorothiophene-2-sulfonamido)-4-methoxy-1H-indazol-1-yl]methyl}phenyl)methyl]-2-hydroxy-2-methylpropanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(Nc1nn(Cc2ccccc2)c2ccccc12)c1cccs1

InChI: InChI=1S/C18H15N3O2S2/c22-25(23,17-11-6-12-24-17)20-18-15-9-4-5-10-16(15)21(19-18)13-14-7-2-1-3-8-14/h1-12H,13H2,(H,19,20)

InChI Key: ASLKEFQVWBJPJF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H25 Cl N4 O5 S2

Molecular weight: 549.062

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 3

Rotatable Bonds: 13

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[(3-{[3-(5-chlorothiophene-2-sulfonamido)-4-methoxy-1H-indazol-1-yl]methyl}phenyl)methyl]-2-hydroxy-2-methylpropanamide
OpenEye OEToolkits	3.1.0.0	~{N}-[[3-[[3-[(5-chloranylthiophen-2-yl)sulfonylamino]-4-methoxy-indazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-oxidanyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(Nc1nn(Cc2cccc(CNC(=O)C(C)(C)O)c2)c2cccc(OC)c21)c1ccc(Cl)s1
InChI	InChI	1.06	InChI=1S/C24H25ClN4O5S2/c1-24(2,31)23(30)26-13-15-6-4-7-16(12-15)14-29-17-8-5-9-18(34-3)21(17)22(27-29)28-36(32,33)20-11-10-19(25)35-20/h4-12,31H,13-14H2,1-3H3,(H,26,30)(H,27,28)
InChIKey	InChI	1.06	YTEVTHHGQMUPHC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc2n(Cc3cccc(CNC(=O)C(C)(C)O)c3)nc(N[S](=O)(=O)c4sc(Cl)cc4)c12
SMILES	CACTVS	3.385	COc1cccc2n(Cc3cccc(CNC(=O)C(C)(C)O)c3)nc(N[S](=O)(=O)c4sc(Cl)cc4)c12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(C(=O)NCc1cccc(c1)Cn2c3cccc(c3c(n2)NS(=O)(=O)c4ccc(s4)Cl)OC)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C(=O)NCc1cccc(c1)Cn2c3cccc(c3c(n2)NS(=O)(=O)c4ccc(s4)Cl)OC)O

Chemical Database Mapping