ISDA: 13TM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C1H

IUPAC Name: 1-methyl-4-(piperidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(c1cc[nH]c1)N1CCCCC1

InChI: InChI=1S/C9H14N2O2S/c12-14(13,9-4-5-10-8-9)11-6-2-1-3-7-11/h4-5,8,10H,1-3,6-7H2

InChI Key: IQUXIRRWAFSKKT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H16 N2 O4 S

Molecular weight: 272.321

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-methyl-4-(piperidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid
OpenEye OEToolkits	3.1.0.0	1-methyl-4-piperidin-1-ylsulfonyl-pyrrole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(c1cc(C(=O)O)n(C)c1)N1CCCCC1
InChI	InChI	1.06	InChI=1S/C11H16N2O4S/c1-12-8-9(7-10(12)11(14)15)18(16,17)13-5-3-2-4-6-13/h7-8H,2-6H2,1H3,(H,14,15)
InChIKey	InChI	1.06	KSRZOKMBEVEESD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cc1C(O)=O)[S](=O)(=O)N2CCCCC2
SMILES	CACTVS	3.385	Cn1cc(cc1C(O)=O)[S](=O)(=O)N2CCCCC2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1cc(cc1C(=O)O)S(=O)(=O)N2CCCCC2
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1cc(cc1C(=O)O)S(=O)(=O)N2CCCCC2

Chemical Database Mapping

Database	Reference ID
PubChem	16780318