ISDA: 9Z2A

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C0K

IUPAC Name: (3M)-3-{2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl}benzene-1-sulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2nc(N3CCC3)nc3c2CCC3)cc1

InChI: InChI=1S/C16H17N3/c1-2-6-12(7-3-1)15-13-8-4-9-14(13)17-16(18-15)19-10-5-11-19/h1-3,6-7H,4-5,8-11H2

InChI Key: KIPGNAXZYFFZLP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H20 N4 O2 S

Molecular weight: 344.431

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3M)-3-{2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl}benzene-1-sulfonamide
OpenEye OEToolkits	3.1.0.0	3-[2-[(2~{S})-2-methylazetidin-1-yl]-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-4-yl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NS(=O)(=O)c1cccc(c1)c1nc(nc2CCCc21)N1CCC1C
InChI	InChI	1.06	InChI=1S/C17H20N4O2S/c1-11-8-9-21(11)17-19-15-7-3-6-14(15)16(20-17)12-4-2-5-13(10-12)24(18,22)23/h2,4-5,10-11H,3,6-9H2,1H3,(H2,18,22,23)/t11-/m0/s1
InChIKey	InChI	1.06	PUUJKMGEYHKOSD-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCN1c2nc3CCCc3c(n2)c4cccc(c4)[S](N)(=O)=O
SMILES	CACTVS	3.385	C[CH]1CCN1c2nc3CCCc3c(n2)c4cccc(c4)[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1CCN1c2nc3c(c(n2)c4cccc(c4)S(=O)(=O)N)CCC3
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CCN1c2nc3c(c(n2)c4cccc(c4)S(=O)(=O)N)CCC3

Chemical Database Mapping

Database	Reference ID
PubChem	165397399
SureChEMBL	SCHEMBL24698462