(3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide

C23H28ClN3O3S — CID 35617033

IUPAC(3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H28ClN3O3S/c24-20-7-11-22(12-8-20)31(29,30)27-15-3-4-19(17-27)23(28)25-16-18-5-9-21(10-6-18)26-13-1-2-14-26/h5-12,19H,1-4,13-17H2,(H,25,28)/t19-/m0/s1
InChIKeyVQMMYMJOKUKMTK-IBGZPJMESA-N
MW462.02 g/mol
LogP3.66
Rot. Bonds6

About (3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 35617033) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID35617033
Molecular FormulaC23H28ClN3O3S
Molecular Weight462.02 g/mol
Exact Mass461.15
IUPAC Name(3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H28ClN3O3S/c24-20-7-11-22(12-8-20)31(29,30)27-15-3-4-19(17-27)23(28)25-16-18-5-9-21(10-6-18)26-13-1-2-14-26/h5-12,19H,1-4,13-17H2,(H,25,28)/t19-/m0/s1
InChIKeyVQMMYMJOKUKMTK-IBGZPJMESA-N
XLogP3.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 43874836
1-(4-chlorophenyl)sulfonyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 24626125
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861824
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 28549718
(3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562311
(3S)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562313
(3R)-1-(4-chlorophenyl)sulfonyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]piperidine-3-carboxamide
CID 41064753
(3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 35615339
1-(4-chlorophenyl)sulfonyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidine-3-carboxamide
CID 55846332
1-(4-chlorophenyl)sulfonyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
CID 55634055
1-(4-chlorophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 24636962

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide (CID 35617033) is (3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide is O=C(NCc1ccc(N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is VQMMYMJOKUKMTK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28ClN3O3S/c24-20-7-11-22(12-8-20)31(29,30)27-15-3-4-19(17-27)23(28)25-16-18-5-9-21(10-6-18)26-13-1-2-14-26/h5-12,19H,1-4,13-17H2,(H,25,28)/t19-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 462.02 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 35617033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).