ISDA: 38HC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D0V

IUPAC Name: N-[(5M)-5-(3-methyl-1H-pyrazol-4-yl)pyridin-3-yl]benzenesulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(Nc1cncc(-c2cn[nH]c2)c1)c1ccccc1

InChI: InChI=1S/C14H12N4O2S/c19-21(20,14-4-2-1-3-5-14)18-13-6-11(7-15-10-13)12-8-16-17-9-12/h1-10,18H,(H,16,17)

InChI Key: GNVLMMGYQZRWPJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H14 N4 O2 S

Molecular weight: 314.362

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[(5M)-5-(3-methyl-1H-pyrazol-4-yl)pyridin-3-yl]benzenesulfonamide
OpenEye OEToolkits	3.1.0.0	~{N}-[5-(3-methyl-1~{H}-pyrazol-4-yl)pyridin-3-yl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1n[NH]cc1c1cncc(NS(=O)(=O)c2ccccc2)c1
InChI	InChI	1.06	InChI=1S/C15H14N4O2S/c1-11-15(10-17-18-11)12-7-13(9-16-8-12)19-22(20,21)14-5-3-2-4-6-14/h2-10,19H,1H3,(H,17,18)
InChIKey	InChI	1.06	CMSBUALLMDSFKA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1n[nH]cc1c2cncc(N[S](=O)(=O)c3ccccc3)c2
SMILES	CACTVS	3.385	Cc1n[nH]cc1c2cncc(N[S](=O)(=O)c3ccccc3)c2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c(c[nH]n1)c2cc(cnc2)NS(=O)(=O)c3ccccc3
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(c[nH]n1)c2cc(cnc2)NS(=O)(=O)c3ccccc3