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

C23H28ClN3O3S — CID 100507734

IUPAC(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C23H28ClN3O3S/c24-20-7-3-5-18(15-20)17-31(29,30)27-14-4-6-19(16-27)23(28)25-21-8-10-22(11-9-21)26-12-1-2-13-26/h3,5,7-11,15,19H,1-2,4,6,12-14,16-17H2,(H,25,28)/t19-/m0/s1
InChIKeyLQHDKPATWAAFNB-IBGZPJMESA-N
MW462.02 g/mol
LogP4.12
Rot. Bonds6

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

(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide (PubChem CID 100507734) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
PubChem CID100507734
Molecular FormulaC23H28ClN3O3S
Molecular Weight462.02 g/mol
Exact Mass461.15
IUPAC Name(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C23H28ClN3O3S/c24-20-7-3-5-18(15-20)17-31(29,30)27-14-4-6-19(16-27)23(28)25-21-8-10-22(11-9-21)26-12-1-2-13-26/h3,5,7-11,15,19H,1-2,4,6,12-14,16-17H2,(H,25,28)/t19-/m0/s1
InChIKeyLQHDKPATWAAFNB-IBGZPJMESA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chlorophenyl)methylsulfonyl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 50808955
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 92641729
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 100504416
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 92641688
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 92641787
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 92641782
(3S)-N-(3-chlorophenyl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641906
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopropylpiperidine-3-carboxamide
CID 92641774
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopentylpiperidine-3-carboxamide
CID 92641664
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641651
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641650
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92641652

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide (CID 100507734) is (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide is O=C(Nc1ccc(N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1.
What is the InChIKey of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?
The InChIKey is LQHDKPATWAAFNB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28ClN3O3S/c24-20-7-3-5-18(15-20)17-31(29,30)27-14-4-6-19(16-27)23(28)25-21-8-10-22(11-9-21)26-12-1-2-13-26/h3,5,7-11,15,19H,1-2,4,6,12-14,16-17H2,(H,25,28)/t19-/m0/s1.
What are the key properties of (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide has a molecular weight of 462.02 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 100507734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).