ISDA: 15BZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DYB

IUPAC Name: 1-phenyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanesulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(Cc1ccccc1)Nc1ncnc2[nH]ccc12

InChI: InChI=1S/C13H12N4O2S/c18-20(19,8-10-4-2-1-3-5-10)17-13-11-6-7-14-12(11)15-9-16-13/h1-7,9H,8H2,(H2,14,15,16,17)

InChI Key: WIMGEMYIOOHYFR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H12 N4 O2 S

Molecular weight: 288.325

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-phenyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanesulfonamide
OpenEye OEToolkits	3.1.0.0	1-phenyl-~{N}-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(Cc1ccccc1)Nc1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C13H12N4O2S/c18-20(19,8-10-4-2-1-3-5-10)17-13-11-6-7-14-12(11)15-9-16-13/h1-7,9H,8H2,(H2,14,15,16,17)
InChIKey	InChI	1.06	WIMGEMYIOOHYFR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=[S](=O)(Cc1ccccc1)Nc2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	O=[S](=O)(Cc1ccccc1)Nc2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CS(=O)(=O)Nc2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CS(=O)(=O)Nc2c3cc[nH]c3ncn2