N-[2-[1-(benzenesulfonyl)pyrrolidin-3-yl]ethyl]cyclooctanecarboxamide

C21H32N2O3S — CID 173136491

IUPACN-[2-[1-(benzenesulfonyl)pyrrolidin-3-yl]ethyl]cyclooctanecarboxamide
SMILESO=C(NCCC1CCN(S(=O)(=O)c2ccccc2)C1)C1CCCCCCC1
InChIInChI=1S/C21H32N2O3S/c24-21(19-9-5-2-1-3-6-10-19)22-15-13-18-14-16-23(17-18)27(25,26)20-11-7-4-8-12-20/h4,7-8,11-12,18-19H,1-3,5-6,9-10,13-17H2,(H,22,24)
InChIKeyXXMFBWHNRBIXHY-UHFFFAOYSA-N
MW392.57 g/mol
LogP3.56
Rot. Bonds6

About N-[2-[1-(benzenesulfonyl)pyrrolidin-3-yl]ethyl]cyclooctanecarboxamide

N-[2-[1-(benzenesulfonyl)pyrrolidin-3-yl]ethyl]cyclooctanecarboxamide (PubChem CID 173136491) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is N-[2-[1-(benzenesulfonyl)pyrrolidin-3-yl]ethyl]cyclooctanecarboxamide.

Molecular Properties

Compound NameN-[2-[1-(benzenesulfonyl)pyrrolidin-3-yl]ethyl]cyclooctanecarboxamide
PubChem CID173136491
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC NameN-[2-[1-(benzenesulfonyl)pyrrolidin-3-yl]ethyl]cyclooctanecarboxamide
SMILESO=C(NCCC1CCN(S(=O)(=O)c2ccccc2)C1)C1CCCCCCC1
InChIInChI=1S/C21H32N2O3S/c24-21(19-9-5-2-1-3-6-10-19)22-15-13-18-14-16-23(17-18)27(25,26)20-11-7-4-8-12-20/h4,7-8,11-12,18-19H,1-3,5-6,9-10,13-17H2,(H,22,24)
InChIKeyXXMFBWHNRBIXHY-UHFFFAOYSA-N
XLogP3.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide
CID 173136747
N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide;methane
CID 173136746
1-(benzenesulfonyl)-N-(2-piperidin-3-ylethyl)piperidine-3-carboxamide;hydrochloride
CID 119557408
1-(benzenesulfonyl)-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 55723344
N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 133167771
N-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide
CID 173135990
1-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]piperidine-3-carboxamide
CID 134025693
(3S)-1-(benzenesulfonyl)-N-pentylpiperidine-3-carboxamide
CID 38767342
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 55805767
(3S)-1-(benzenesulfonyl)-N-(3-cyclopentyloxypropyl)piperidine-3-carboxamide
CID 99622037
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114
1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 28561875

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(benzenesulfonyl)pyrrolidin-3-yl]ethyl]cyclooctanecarboxamide?
The IUPAC name of N-[2-[1-(benzenesulfonyl)pyrrolidin-3-yl]ethyl]cyclooctanecarboxamide (CID 173136491) is N-[2-[1-(benzenesulfonyl)pyrrolidin-3-yl]ethyl]cyclooctanecarboxamide.
What is the SMILES notation for N-[2-[1-(benzenesulfonyl)pyrrolidin-3-yl]ethyl]cyclooctanecarboxamide?
The canonical SMILES for N-[2-[1-(benzenesulfonyl)pyrrolidin-3-yl]ethyl]cyclooctanecarboxamide is O=C(NCCC1CCN(S(=O)(=O)c2ccccc2)C1)C1CCCCCCC1.
What is the InChIKey of N-[2-[1-(benzenesulfonyl)pyrrolidin-3-yl]ethyl]cyclooctanecarboxamide?
The InChIKey is XXMFBWHNRBIXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c24-21(19-9-5-2-1-3-6-10-19)22-15-13-18-14-16-23(17-18)27(25,26)20-11-7-4-8-12-20/h4,7-8,11-12,18-19H,1-3,5-6,9-10,13-17H2,(H,22,24).
What are the key properties of N-[2-[1-(benzenesulfonyl)pyrrolidin-3-yl]ethyl]cyclooctanecarboxamide?
N-[2-[1-(benzenesulfonyl)pyrrolidin-3-yl]ethyl]cyclooctanecarboxamide has a molecular weight of 392.57 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(benzenesulfonyl)pyrrolidin-3-yl]ethyl]cyclooctanecarboxamide is sourced from PubChem (CID 173136491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).