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

C23H39ClN2O3S — CID 173136746

IUPACN-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide;methane
SMILESC.C.O=C(NCCC1CCN(S(=O)(=O)c2ccccc2Cl)C1)C1CCCCCCC1
InChIInChI=1S/C21H31ClN2O3S.2CH4/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);2*1H4
InChIKeyOTHFLDVTGLRNJN-UHFFFAOYSA-N
MW459.10 g/mol
LogP5.49
Rot. Bonds6

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

N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide;methane (PubChem CID 173136746) has the molecular formula C23H39ClN2O3S and a molecular weight of 459.10 g/mol. Its IUPAC name is N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide;methane.

Molecular Properties

Compound NameN-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide;methane
PubChem CID173136746
Molecular FormulaC23H39ClN2O3S
Molecular Weight459.10 g/mol
Exact Mass458.24
IUPAC NameN-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide;methane
SMILESC.C.O=C(NCCC1CCN(S(=O)(=O)c2ccccc2Cl)C1)C1CCCCCCC1
InChIInChI=1S/C21H31ClN2O3S.2CH4/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);2*1H4
InChIKeyOTHFLDVTGLRNJN-UHFFFAOYSA-N
XLogP5.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.10
LogP ≤ 55.49
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-(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;methane?
The IUPAC name of N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide;methane (CID 173136746) is N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide;methane.
What is the SMILES notation for N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide;methane?
The canonical SMILES for N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide;methane is C.C.O=C(NCCC1CCN(S(=O)(=O)c2ccccc2Cl)C1)C1CCCCCCC1.
What is the InChIKey of N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide;methane?
The InChIKey is OTHFLDVTGLRNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O3S.2CH4/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);2*1H4.
What are the key properties of N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide;methane?
N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide;methane has a molecular weight of 459.10 g/mol, XLogP of 5.49, 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;methane is sourced from PubChem (CID 173136746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).