4-(4-cyanopiperidine-1-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide

C21H23N3O3S — CID 49064443

IUPAC4-(4-cyanopiperidine-1-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCC(C#N)CC3)cc2)c1C
InChIInChI=1S/C21H23N3O3S/c1-15-4-3-5-20(16(15)2)23-28(26,27)19-8-6-18(7-9-19)21(25)24-12-10-17(14-22)11-13-24/h3-9,17,23H,10-13H2,1-2H3
InChIKeyLNRWWADMGZRLBN-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.48
Rot. Bonds4

About 4-(4-cyanopiperidine-1-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide

4-(4-cyanopiperidine-1-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide (PubChem CID 49064443) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-(4-cyanopiperidine-1-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-cyanopiperidine-1-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide
PubChem CID49064443
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name4-(4-cyanopiperidine-1-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCC(C#N)CC3)cc2)c1C
InChIInChI=1S/C21H23N3O3S/c1-15-4-3-5-20(16(15)2)23-28(26,27)19-8-6-18(7-9-19)21(25)24-12-10-17(14-22)11-13-24/h3-9,17,23H,10-13H2,1-2H3
InChIKeyLNRWWADMGZRLBN-UHFFFAOYSA-N
XLogP3.48
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 18108586
ethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 43002330
4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-N-(2,3-dimethylphenyl)benzenesulfonamide
CID 25331350
4-(4-aminopiperidine-1-carbonyl)-N-(2-methylphenyl)benzenesulfonamide
CID 119376026
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,3-dimethylphenyl)benzenesulfonamide;hydrochloride
CID 120657556
N-[1-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]benzamide
CID 41246759
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide
CID 9164303
tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 31351989
N-(2-methylphenyl)-4-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 41283130
1-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-4-carbonitrile
CID 49064132
4-(4-cyanopiperidine-1-carbonyl)-N,N-diethylbenzenesulfonamide
CID 49064767
N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]piperidine-1-carboxamide
CID 6459006

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanopiperidine-1-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide?
The IUPAC name of 4-(4-cyanopiperidine-1-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide (CID 49064443) is 4-(4-cyanopiperidine-1-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-(4-cyanopiperidine-1-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide?
The canonical SMILES for 4-(4-cyanopiperidine-1-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide is Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCC(C#N)CC3)cc2)c1C.
What is the InChIKey of 4-(4-cyanopiperidine-1-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide?
The InChIKey is LNRWWADMGZRLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-15-4-3-5-20(16(15)2)23-28(26,27)19-8-6-18(7-9-19)21(25)24-12-10-17(14-22)11-13-24/h3-9,17,23H,10-13H2,1-2H3.
What are the key properties of 4-(4-cyanopiperidine-1-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide?
4-(4-cyanopiperidine-1-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide has a molecular weight of 397.50 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanopiperidine-1-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide is sourced from PubChem (CID 49064443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).