2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one

C19H26O4S — CID 135050102

IUPAC2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one
SMILESCC(=O)CCC1(S(=O)(=O)c2ccccc2)CCCCCCCC1=O
InChIInChI=1S/C19H26O4S/c1-16(20)13-15-19(14-9-4-2-3-8-12-18(19)21)24(22,23)17-10-6-5-7-11-17/h5-7,10-11H,2-4,8-9,12-15H2,1H3
InChIKeyOHALYHWNKHLHSY-UHFFFAOYSA-N
MW350.48 g/mol
LogP3.88
Rot. Bonds5

About 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one

2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one (PubChem CID 135050102) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one
PubChem CID135050102
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Name2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one
SMILESCC(=O)CCC1(S(=O)(=O)c2ccccc2)CCCCCCCC1=O
InChIInChI=1S/C19H26O4S/c1-16(20)13-15-19(14-9-4-2-3-8-12-18(19)21)24(22,23)17-10-6-5-7-11-17/h5-7,10-11H,2-4,8-9,12-15H2,1H3
InChIKeyOHALYHWNKHLHSY-UHFFFAOYSA-N
XLogP3.88
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one 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

2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one
CID 134930990
2-(benzenesulfonyl)-2-chlorocycloheptan-1-one
CID 134890252
1-[1-(benzenesulfonyl)cyclobutyl]ethanone
CID 115042670
2-nitro-2-(3-oxobutyl)cycloheptan-1-one
CID 11436099
2-acetyl-2-(1-phenylethyl)cyclohexan-1-one
CID 135038981
N-[[1-(benzenesulfonyl)cyclohexyl]carbamoyl]acetamide
CID 174421473
(2S)-2-acetyl-2-[(E)-3-phenylprop-2-enyl]cyclooctan-1-one
CID 101254429
1-(benzenesulfonyl)cyclopropan-1-ol
CID 24799052
[1-(benzenesulfonyl)cyclopentyl]sulfonylbenzene
CID 1380165
1-(benzenesulfonyl)-N-[(1-hydroxycyclohexyl)methyl]cyclopropane-1-carboxamide
CID 118768125
cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol
CID 899860
cis-(2R,3R)-2-(3-azidopropyl)-2-(benzenesulfonyl)-3-(2-oxopropyl)cyclohexan-1-one
CID 46894369

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one?
The IUPAC name of 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one (CID 135050102) is 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one is CC(=O)CCC1(S(=O)(=O)c2ccccc2)CCCCCCCC1=O.
What is the InChIKey of 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one?
The InChIKey is OHALYHWNKHLHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4S/c1-16(20)13-15-19(14-9-4-2-3-8-12-18(19)21)24(22,23)17-10-6-5-7-11-17/h5-7,10-11H,2-4,8-9,12-15H2,1H3.
What are the key properties of 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one?
2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one has a molecular weight of 350.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one is sourced from PubChem (CID 135050102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).