2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide

C26H31ClN4O3S — CID 129145910

IUPAC2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CCC(C3CCN(S(=O)(=O)c4ccccc4C#N)CC3)CC2)cc1Cl
InChIInChI=1S/C26H31ClN4O3S/c1-29(2)26(32)23-8-7-22(17-24(23)27)30-13-9-19(10-14-30)20-11-15-31(16-12-20)35(33,34)25-6-4-3-5-21(25)18-28/h3-8,17,19-20H,9-16H2,1-2H3
InChIKeyLUOUIWOCPYCIJV-UHFFFAOYSA-N
MW515.08 g/mol
LogP4.23
Rot. Bonds5

About 2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide

2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 129145910) has the molecular formula C26H31ClN4O3S and a molecular weight of 515.08 g/mol. Its IUPAC name is 2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
PubChem CID129145910
Molecular FormulaC26H31ClN4O3S
Molecular Weight515.08 g/mol
Exact Mass514.18
IUPAC Name2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CCC(C3CCN(S(=O)(=O)c4ccccc4C#N)CC3)CC2)cc1Cl
InChIInChI=1S/C26H31ClN4O3S/c1-29(2)26(32)23-8-7-22(17-24(23)27)30-13-9-19(10-14-30)20-11-15-31(16-12-20)35(33,34)25-6-4-3-5-21(25)18-28/h3-8,17,19-20H,9-16H2,1-2H3
InChIKeyLUOUIWOCPYCIJV-UHFFFAOYSA-N
XLogP4.23
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.08
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
CID 135360676
2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129197256
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305969
2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129145884
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 103834546
2-chloro-N,N-dimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 129189006
2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 135360512
2-[4-[1-(8-chloro-1-oxo-2H-isoquinolin-6-yl)piperidin-4-yl]piperidin-1-yl]sulfonylbenzonitrile;8-chloro-6-(4-piperidin-4-ylpiperidin-1-yl)-2H-isoquinolin-1-one;2-cyanobenzenesulfonyl chloride;hydrochloride
CID 167538294
2-chloro-N,N-dimethyl-4-[4-[1-[2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 145309780
N-[5-chloro-2-(dimethylamino)phenyl]-1-(2-cyanophenyl)sulfonylpiperidine-4-carboxamide
CID 78816969
tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate
CID 55736897
2-chloro-4-[4-(3,3-difluoro-2-hydroxy-1-oxo-2-prop-1-en-2-yl-4-azoniaspiro[3.5]nonan-7-yl)piperidin-1-yl]-N,N-dimethylbenzamide
CID 145309802

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide (CID 129145910) is 2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(N2CCC(C3CCN(S(=O)(=O)c4ccccc4C#N)CC3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is LUOUIWOCPYCIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3S/c1-29(2)26(32)23-8-7-22(17-24(23)27)30-13-9-19(10-14-30)20-11-15-31(16-12-20)35(33,34)25-6-4-3-5-21(25)18-28/h3-8,17,19-20H,9-16H2,1-2H3.
What are the key properties of 2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide?
2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 515.08 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 129145910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).