[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone

C21H31NO3S — CID 90584874

IUPAC[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone
SMILESCCCCC1CCC(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C21H31NO3S/c1-2-3-7-17-10-12-18(13-11-17)21(23)22-15-14-20(16-22)26(24,25)19-8-5-4-6-9-19/h4-6,8-9,17-18,20H,2-3,7,10-16H2,1H3
InChIKeyCZASSXSSBKCYJC-UHFFFAOYSA-N
MW377.55 g/mol
LogP4.06
Rot. Bonds6

About [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone

[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone (PubChem CID 90584874) has the molecular formula C21H31NO3S and a molecular weight of 377.55 g/mol. Its IUPAC name is [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone
PubChem CID90584874
Molecular FormulaC21H31NO3S
Molecular Weight377.55 g/mol
Exact Mass377.20
IUPAC Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone
SMILESCCCCC1CCC(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C21H31NO3S/c1-2-3-7-17-10-12-18(13-11-17)21(23)22-15-14-20(16-22)26(24,25)19-8-5-4-6-9-19/h4-6,8-9,17-18,20H,2-3,7,10-16H2,1H3
InChIKeyCZASSXSSBKCYJC-UHFFFAOYSA-N
XLogP4.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-butylcyclohexyl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585138
[(3R)-3-aminopyrrolidin-1-yl]-(4-butylcyclohexyl)methanone
CID 81469957
[3-(benzenesulfonyl)pyrrolidin-1-yl]-spiro[3.5]nonan-7-ylmethanone
CID 154870125
(3R)-3-(benzenesulfonyl)-N-ethylpyrrolidine-1-carboxamide
CID 97414974
[4-(benzenesulfonyl)piperidin-1-yl]-cyclopentylmethanone
CID 90589335
(4-butylcyclohexyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501545
[4-(benzenesulfonyl)piperidin-1-yl]-cyclohexylmethanone
CID 90589378
(4-butylcyclohexyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263642
(3-aminopiperidin-1-yl)-(4-butylcyclohexyl)methanone
CID 61296841
1-[4-(benzenesulfonyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 90589120
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 71805583
N-[1-(4-butylcyclohexanecarbonyl)piperidin-4-yl]-3-phenylpropanamide
CID 55692324

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone?
The IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone (CID 90584874) is [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone.
What is the SMILES notation for [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone?
The canonical SMILES for [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone is CCCCC1CCC(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)CC1.
What is the InChIKey of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone?
The InChIKey is CZASSXSSBKCYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3S/c1-2-3-7-17-10-12-18(13-11-17)21(23)22-15-14-20(16-22)26(24,25)19-8-5-4-6-9-19/h4-6,8-9,17-18,20H,2-3,7,10-16H2,1H3.
What are the key properties of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone?
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone has a molecular weight of 377.55 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone is sourced from PubChem (CID 90584874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).