(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide

C23H29ClN2O3S — CID 125058820

IUPAC(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(C)cc1C
InChIInChI=1S/C23H29ClN2O3S/c1-4-22(21-12-7-16(2)14-17(21)3)25-23(27)18-6-5-13-26(15-18)30(28,29)20-10-8-19(24)9-11-20/h7-12,14,18,22H,4-6,13,15H2,1-3H3,(H,25,27)/t18-,22-/m0/s1
InChIKeyHKDJOCKMHNWNBL-AVRDEDQJSA-N
MW449.02 g/mol
LogP4.63
Rot. Bonds6

About (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide

(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide (PubChem CID 125058820) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide
PubChem CID125058820
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC Name(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(C)cc1C
InChIInChI=1S/C23H29ClN2O3S/c1-4-22(21-12-7-16(2)14-17(21)3)25-23(27)18-6-5-13-26(15-18)30(28,29)20-10-8-19(24)9-11-20/h7-12,14,18,22H,4-6,13,15H2,1-3H3,(H,25,27)/t18-,22-/m0/s1
InChIKeyHKDJOCKMHNWNBL-AVRDEDQJSA-N
XLogP4.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125076664
(3S)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide
CID 125072492
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(2-methylphenyl)propyl]piperidine-3-carboxamide
CID 100676832
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(3,4-dimethylphenyl)propyl]piperidine-3-carboxamide
CID 100676462
N-[1-(2,4-dimethylphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 133167103
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-(2-methylphenyl)propyl]piperidine-3-carboxamide
CID 100671673
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]piperidine-3-carboxamide
CID 125058830
(3S)-1-(4-chlorophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 40726995
(3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125071806
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 100675994
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide
CID 125082555
1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 47140984

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide (CID 125058820) is (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide is CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(C)cc1C.
What is the InChIKey of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide?
The InChIKey is HKDJOCKMHNWNBL-AVRDEDQJSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-4-22(21-12-7-16(2)14-17(21)3)25-23(27)18-6-5-13-26(15-18)30(28,29)20-10-8-19(24)9-11-20/h7-12,14,18,22H,4-6,13,15H2,1-3H3,(H,25,27)/t18-,22-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide?
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide has a molecular weight of 449.02 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 125058820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).