(3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C23H30N2O3S — CID 125071806

IUPAC(3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3cc(C)ccc3C)C2)cc1
InChIInChI=1S/C23H30N2O3S/c1-16-8-11-21(12-9-16)29(27,28)25-13-5-6-20(15-25)23(26)24-19(4)22-14-17(2)7-10-18(22)3/h7-12,14,19-20H,5-6,13,15H2,1-4H3,(H,24,26)/t19-,20+/m1/s1
InChIKeyDCITVUIREQCYFM-UXHICEINSA-N
MW414.57 g/mol
LogP3.89
Rot. Bonds5

About (3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 125071806) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID125071806
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name(3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3cc(C)ccc3C)C2)cc1
InChIInChI=1S/C23H30N2O3S/c1-16-8-11-21(12-9-16)29(27,28)25-13-5-6-20(15-25)23(26)24-19(4)22-14-17(2)7-10-18(22)3/h7-12,14,19-20H,5-6,13,15H2,1-4H3,(H,24,26)/t19-,20+/m1/s1
InChIKeyDCITVUIREQCYFM-UXHICEINSA-N
XLogP3.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168121
(3R)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 34177914
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404582
(3S)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125076664
(2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid
CID 119369114
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30401595
1-(4-ethoxyphenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 43906289
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404720
(3R)-1-(2,5-dimethylphenyl)sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 100779917
1-(2-methoxy-5-methylphenyl)sulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 43906695
1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea
CID 8729712

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 125071806) is (3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3cc(C)ccc3C)C2)cc1.
What is the InChIKey of (3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is DCITVUIREQCYFM-UXHICEINSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-16-8-11-21(12-9-16)29(27,28)25-13-5-6-20(15-25)23(26)24-19(4)22-14-17(2)7-10-18(22)3/h7-12,14,19-20H,5-6,13,15H2,1-4H3,(H,24,26)/t19-,20+/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 414.57 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 125071806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).