2-(cyclohexylmethyl)-N-(3-ethylsulfonylphenyl)pyrrolidine-1-carboxamide

C20H30N2O3S — CID 86973148

IUPAC2-(cyclohexylmethyl)-N-(3-ethylsulfonylphenyl)pyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)c1cccc(NC(=O)N2CCCC2CC2CCCCC2)c1
InChIInChI=1S/C20H30N2O3S/c1-2-26(24,25)19-12-6-10-17(15-19)21-20(23)22-13-7-11-18(22)14-16-8-4-3-5-9-16/h6,10,12,15-16,18H,2-5,7-9,11,13-14H2,1H3,(H,21,23)
InChIKeyPXQGNEDEHCESFC-UHFFFAOYSA-N
MW378.54 g/mol
LogP4.45
Rot. Bonds5

About 2-(cyclohexylmethyl)-N-(3-ethylsulfonylphenyl)pyrrolidine-1-carboxamide

2-(cyclohexylmethyl)-N-(3-ethylsulfonylphenyl)pyrrolidine-1-carboxamide (PubChem CID 86973148) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-N-(3-ethylsulfonylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-N-(3-ethylsulfonylphenyl)pyrrolidine-1-carboxamide
PubChem CID86973148
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name2-(cyclohexylmethyl)-N-(3-ethylsulfonylphenyl)pyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)c1cccc(NC(=O)N2CCCC2CC2CCCCC2)c1
InChIInChI=1S/C20H30N2O3S/c1-2-26(24,25)19-12-6-10-17(15-19)21-20(23)22-13-7-11-18(22)14-16-8-4-3-5-9-16/h6,10,12,15-16,18H,2-5,7-9,11,13-14H2,1H3,(H,21,23)
InChIKeyPXQGNEDEHCESFC-UHFFFAOYSA-N
XLogP4.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-ethyl-N-[3-[[(2R)-2-ethylpiperidine-1-carbonyl]amino]phenyl]piperidine-1-carboxamide
CID 7190614
4-cyclohexyl-N-(3-ethylsulfonylphenyl)butanamide
CID 86971398
N-(3-acetylphenyl)-2-ethylpyrrolidine-1-carboxamide
CID 61345256
N-(3-acetylphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
CID 61346659
2-(benzenesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 71805912
2-(hydroxymethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 60582022
(2R)-2-ethyl-N-phenylpiperidine-1-carboxamide
CID 728630
N-(3-acetylphenyl)-2-propylpiperidine-1-carboxamide
CID 83046098
2-(cyclohexylmethyl)-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 48953190
(2S)-N-(3-acetamidophenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 125155789
2-(benzenesulfonylmethyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 90585786
2-[1-[(3-ethylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61189756

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-N-(3-ethylsulfonylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-(cyclohexylmethyl)-N-(3-ethylsulfonylphenyl)pyrrolidine-1-carboxamide (CID 86973148) is 2-(cyclohexylmethyl)-N-(3-ethylsulfonylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(cyclohexylmethyl)-N-(3-ethylsulfonylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(cyclohexylmethyl)-N-(3-ethylsulfonylphenyl)pyrrolidine-1-carboxamide is CCS(=O)(=O)c1cccc(NC(=O)N2CCCC2CC2CCCCC2)c1.
What is the InChIKey of 2-(cyclohexylmethyl)-N-(3-ethylsulfonylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is PXQGNEDEHCESFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-2-26(24,25)19-12-6-10-17(15-19)21-20(23)22-13-7-11-18(22)14-16-8-4-3-5-9-16/h6,10,12,15-16,18H,2-5,7-9,11,13-14H2,1H3,(H,21,23).
What are the key properties of 2-(cyclohexylmethyl)-N-(3-ethylsulfonylphenyl)pyrrolidine-1-carboxamide?
2-(cyclohexylmethyl)-N-(3-ethylsulfonylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 378.54 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-N-(3-ethylsulfonylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 86973148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).