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

C23H30N2O3S — CID 125072492

IUPAC(3S)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccc(C)cc1C
InChIInChI=1S/C23H30N2O3S/c1-4-22(21-13-12-17(2)15-18(21)3)24-23(26)19-9-8-14-25(16-19)29(27,28)20-10-6-5-7-11-20/h5-7,10-13,15,19,22H,4,8-9,14,16H2,1-3H3,(H,24,26)/t19-,22-/m0/s1
InChIKeyDSEDNKVKEKLRQM-UGKGYDQZSA-N
MW414.57 g/mol
LogP3.97
Rot. Bonds6

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

(3S)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide (PubChem CID 125072492) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (3S)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide
PubChem CID125072492
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name(3S)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide
SMILESCC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccc(C)cc1C
InChIInChI=1S/C23H30N2O3S/c1-4-22(21-13-12-17(2)15-18(21)3)24-23(26)19-9-8-14-25(16-19)29(27,28)20-10-6-5-7-11-20/h5-7,10-13,15,19,22H,4,8-9,14,16H2,1-3H3,(H,24,26)/t19-,22-/m0/s1
InChIKeyDSEDNKVKEKLRQM-UGKGYDQZSA-N
XLogP3.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.97
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-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide
CID 125058820
N-[1-(2,4-dimethylphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 133167103
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(2-methylphenyl)propyl]piperidine-3-carboxamide
CID 100676832
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-(2-methylphenyl)propyl]piperidine-3-carboxamide
CID 100671673
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404582
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
N-[1-(2,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 132661342
(3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078436
(3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125071806
N-[1-(2-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168121
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-1-methylpiperidine-4-carboxamide
CID 99970775

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide (CID 125072492) is (3S)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide is CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccc(C)cc1C.
What is the InChIKey of (3S)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide?
The InChIKey is DSEDNKVKEKLRQM-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-4-22(21-13-12-17(2)15-18(21)3)24-23(26)19-9-8-14-25(16-19)29(27,28)20-10-6-5-7-11-20/h5-7,10-13,15,19,22H,4,8-9,14,16H2,1-3H3,(H,24,26)/t19-,22-/m0/s1.
What are the key properties of (3S)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide?
(3S)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide has a molecular weight of 414.57 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4-dimethylphenyl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 125072492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).