N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide

C21H31ClN2O3S — CID 173136747

IUPACN-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide
SMILESO=C(NCCC1CCN(S(=O)(=O)c2ccccc2Cl)C1)C1CCCCCCC1
InChIInChI=1S/C21H31ClN2O3S/c22-19-10-6-7-11-20(19)28(26,27)24-15-13-17(16-24)12-14-23-21(25)18-8-4-2-1-3-5-9-18/h6-7,10-11,17-18H,1-5,8-9,12-16H2,(H,23,25)
InChIKeyPBIXGIRRQBRHJH-UHFFFAOYSA-N
MW427.01 g/mol
LogP4.22
Rot. Bonds6

About N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide

N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide (PubChem CID 173136747) has the molecular formula C21H31ClN2O3S and a molecular weight of 427.01 g/mol. Its IUPAC name is N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide.

Molecular Properties

Compound NameN-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide
PubChem CID173136747
Molecular FormulaC21H31ClN2O3S
Molecular Weight427.01 g/mol
Exact Mass426.17
IUPAC NameN-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide
SMILESO=C(NCCC1CCN(S(=O)(=O)c2ccccc2Cl)C1)C1CCCCCCC1
InChIInChI=1S/C21H31ClN2O3S/c22-19-10-6-7-11-20(19)28(26,27)24-15-13-17(16-24)12-14-23-21(25)18-8-4-2-1-3-5-9-18/h6-7,10-11,17-18H,1-5,8-9,12-16H2,(H,23,25)
InChIKeyPBIXGIRRQBRHJH-UHFFFAOYSA-N
XLogP4.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.01
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide;methane
CID 173136746
N-[2-[1-(benzenesulfonyl)pyrrolidin-3-yl]ethyl]cyclooctanecarboxamide
CID 173136491
N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]ethyl]cyclooctanecarboxamide;methane
CID 173136016
N-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55806126
N-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide
CID 173136420
3-(chloromethyl)-1-(2-chlorophenyl)sulfonylpyrrolidine
CID 63400465
[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972183
1-(2-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030799
N-[[1-(2-benzofuran-1-ylsulfonyl)pyrrolidin-3-yl]methyl]cyclooctanecarboxamide
CID 173136715
2-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]acetamide
CID 47319368
[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119969009
N-butan-2-yl-1-(2-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 113002892

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide?
The IUPAC name of N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide (CID 173136747) is N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide.
What is the SMILES notation for N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide?
The canonical SMILES for N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide is O=C(NCCC1CCN(S(=O)(=O)c2ccccc2Cl)C1)C1CCCCCCC1.
What is the InChIKey of N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide?
The InChIKey is PBIXGIRRQBRHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O3S/c22-19-10-6-7-11-20(19)28(26,27)24-15-13-17(16-24)12-14-23-21(25)18-8-4-2-1-3-5-9-18/h6-7,10-11,17-18H,1-5,8-9,12-16H2,(H,23,25).
What are the key properties of N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide?
N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide has a molecular weight of 427.01 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide is sourced from PubChem (CID 173136747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).