(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide

C23H30N2O3S — CID 30404582

IUPAC(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
SMILESCc1cc(C)c([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1C
InChIInChI=1S/C23H30N2O3S/c1-16-13-18(3)22(14-17(16)2)19(4)24-23(26)20-9-8-12-25(15-20)29(27,28)21-10-6-5-7-11-21/h5-7,10-11,13-14,19-20H,8-9,12,15H2,1-4H3,(H,24,26)/t19-,20+/m0/s1
InChIKeyWOAAPRZUSUFSDO-VQTJNVASSA-N
MW414.57 g/mol
LogP3.89
Rot. Bonds5

About (3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide

(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 30404582) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID30404582
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
SMILESCc1cc(C)c([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1C
InChIInChI=1S/C23H30N2O3S/c1-16-13-18(3)22(14-17(16)2)19(4)24-23(26)20-9-8-12-25(15-20)29(27,28)21-10-6-5-7-11-21/h5-7,10-11,13-14,19-20H,8-9,12,15H2,1-4H3,(H,24,26)/t19-,20+/m0/s1
InChIKeyWOAAPRZUSUFSDO-VQTJNVASSA-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

(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
1-(benzenesulfonyl)-N-[1-(2-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 46437870
(3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30401682
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
(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
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404565
1-(benzenesulfonyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 55650398
(3R)-1-(2,5-dichlorophenyl)sulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30404607

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide (CID 30404582) is (3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide is Cc1cc(C)c([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1C.
What is the InChIKey of (3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is WOAAPRZUSUFSDO-VQTJNVASSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-16-13-18(3)22(14-17(16)2)19(4)24-23(26)20-9-8-12-25(15-20)29(27,28)21-10-6-5-7-11-21/h5-7,10-11,13-14,19-20H,8-9,12,15H2,1-4H3,(H,24,26)/t19-,20+/m0/s1.
What are the key properties of (3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide?
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-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 (3R)-1-(benzenesulfonyl)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 30404582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).