2-(cyclohexylmethyl)-4-[3-(dimethylsulfamoyl)phenyl]-4-oxobutanoic acid

C19H27NO5S — CID 19378612

IUPAC2-(cyclohexylmethyl)-4-[3-(dimethylsulfamoyl)phenyl]-4-oxobutanoic acid
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)CC(CC2CCCCC2)C(=O)O)c1
InChIInChI=1S/C19H27NO5S/c1-20(2)26(24,25)17-10-6-9-15(12-17)18(21)13-16(19(22)23)11-14-7-4-3-5-8-14/h6,9-10,12,14,16H,3-5,7-8,11,13H2,1-2H3,(H,22,23)
InChIKeyFDBBIKBVXZVCPO-UHFFFAOYSA-N
MW381.49 g/mol
LogP3.18
Rot. Bonds8

About 2-(cyclohexylmethyl)-4-[3-(dimethylsulfamoyl)phenyl]-4-oxobutanoic acid

2-(cyclohexylmethyl)-4-[3-(dimethylsulfamoyl)phenyl]-4-oxobutanoic acid (PubChem CID 19378612) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-4-[3-(dimethylsulfamoyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-4-[3-(dimethylsulfamoyl)phenyl]-4-oxobutanoic acid
PubChem CID19378612
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Name2-(cyclohexylmethyl)-4-[3-(dimethylsulfamoyl)phenyl]-4-oxobutanoic acid
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)CC(CC2CCCCC2)C(=O)O)c1
InChIInChI=1S/C19H27NO5S/c1-20(2)26(24,25)17-10-6-9-15(12-17)18(21)13-16(19(22)23)11-14-7-4-3-5-8-14/h6,9-10,12,14,16H,3-5,7-8,11,13H2,1-2H3,(H,22,23)
InChIKeyFDBBIKBVXZVCPO-UHFFFAOYSA-N
XLogP3.18
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 25489125
4-cyclohexyl-N-[3-(dimethylsulfamoyl)phenyl]butanamide
CID 24819422
(2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid
CID 9291692
3-[cyclopentyl(methyl)sulfamoyl]benzoic acid
CID 43213252
3-[[(4-cyclohexylbenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 30873167
N,N-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]benzenesulfonamide
CID 8502446
3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-2-methylpropanoic acid
CID 120687513
N-(2-cyclopentylsulfanylethyl)-3-(dimethylsulfamoyl)benzamide
CID 94101566
3-[[(S)-cyclohexylmethylsulfinyl]methyl]-N,N-dimethylbenzenesulfonamide
CID 95335895
[3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate
CID 55315154
N-[(2R)-1-cyclohexylpropan-2-yl]-3-ethylsulfonylbenzamide
CID 126803450
3-[cyclopropyl(methyl)sulfamoyl]benzoic acid
CID 43247619

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-4-[3-(dimethylsulfamoyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 2-(cyclohexylmethyl)-4-[3-(dimethylsulfamoyl)phenyl]-4-oxobutanoic acid (CID 19378612) is 2-(cyclohexylmethyl)-4-[3-(dimethylsulfamoyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-(cyclohexylmethyl)-4-[3-(dimethylsulfamoyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 2-(cyclohexylmethyl)-4-[3-(dimethylsulfamoyl)phenyl]-4-oxobutanoic acid is CN(C)S(=O)(=O)c1cccc(C(=O)CC(CC2CCCCC2)C(=O)O)c1.
What is the InChIKey of 2-(cyclohexylmethyl)-4-[3-(dimethylsulfamoyl)phenyl]-4-oxobutanoic acid?
The InChIKey is FDBBIKBVXZVCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-20(2)26(24,25)17-10-6-9-15(12-17)18(21)13-16(19(22)23)11-14-7-4-3-5-8-14/h6,9-10,12,14,16H,3-5,7-8,11,13H2,1-2H3,(H,22,23).
What are the key properties of 2-(cyclohexylmethyl)-4-[3-(dimethylsulfamoyl)phenyl]-4-oxobutanoic acid?
2-(cyclohexylmethyl)-4-[3-(dimethylsulfamoyl)phenyl]-4-oxobutanoic acid has a molecular weight of 381.49 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-4-[3-(dimethylsulfamoyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 19378612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).