3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid

C18H25NO5S — CID 119257879

IUPAC3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)CCCC2CCCCC2)cc(C(=O)O)c1
InChIInChI=1S/C18H25NO5S/c1-25(23,24)16-11-14(18(21)22)10-15(12-16)19-17(20)9-5-8-13-6-3-2-4-7-13/h10-13H,2-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyKRUIPUIUSALUDV-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.48
Rot. Bonds7

About 3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid

3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid (PubChem CID 119257879) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid
PubChem CID119257879
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)CCCC2CCCCC2)cc(C(=O)O)c1
InChIInChI=1S/C18H25NO5S/c1-25(23,24)16-11-14(18(21)22)10-15(12-16)19-17(20)9-5-8-13-6-3-2-4-7-13/h10-13H,2-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyKRUIPUIUSALUDV-UHFFFAOYSA-N
XLogP3.48
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-cyclopentylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257840
3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257723
3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid
CID 119257900
3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid
CID 119257853
3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid
CID 119257683
4-(4-cyclohexylbutanoylamino)benzoic acid
CID 10803376
3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257901
4-cyclohexyl-N-(3-ethylsulfonylphenyl)butanamide
CID 86971398
4-cyclohexyl-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 33002263
3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid
CID 119257758
4-cyclohexyl-N-[3-(dimethylsulfamoyl)phenyl]butanamide
CID 24819422

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid (CID 119257879) is 3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(NC(=O)CCCC2CCCCC2)cc(C(=O)O)c1.
What is the InChIKey of 3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid?
The InChIKey is KRUIPUIUSALUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-25(23,24)16-11-14(18(21)22)10-15(12-16)19-17(20)9-5-8-13-6-3-2-4-7-13/h10-13H,2-9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid?
3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid has a molecular weight of 367.47 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 119257879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).