(2-oxocyclohexyl) 3-[4-(methylsulfamoyl)phenyl]propanoate

C16H21NO5S — CID 42918494

IUPAC(2-oxocyclohexyl) 3-[4-(methylsulfamoyl)phenyl]propanoate
SMILESCNS(=O)(=O)c1ccc(CCC(=O)OC2CCCCC2=O)cc1
InChIInChI=1S/C16H21NO5S/c1-17-23(20,21)13-9-6-12(7-10-13)8-11-16(19)22-15-5-3-2-4-14(15)18/h6-7,9-10,15,17H,2-5,8,11H2,1H3
InChIKeyGRBMCTMRWOIFJU-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.58
Rot. Bonds6

About (2-oxocyclohexyl) 3-[4-(methylsulfamoyl)phenyl]propanoate

(2-oxocyclohexyl) 3-[4-(methylsulfamoyl)phenyl]propanoate (PubChem CID 42918494) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is (2-oxocyclohexyl) 3-[4-(methylsulfamoyl)phenyl]propanoate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 3-[4-(methylsulfamoyl)phenyl]propanoate
PubChem CID42918494
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name(2-oxocyclohexyl) 3-[4-(methylsulfamoyl)phenyl]propanoate
SMILESCNS(=O)(=O)c1ccc(CCC(=O)OC2CCCCC2=O)cc1
InChIInChI=1S/C16H21NO5S/c1-17-23(20,21)13-9-6-12(7-10-13)8-11-16(19)22-15-5-3-2-4-14(15)18/h6-7,9-10,15,17H,2-5,8,11H2,1H3
InChIKeyGRBMCTMRWOIFJU-UHFFFAOYSA-N
XLogP1.58
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate
CID 16122582
(1-Oxo-1-phenylpropan-2-yl) 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3442790
[1-(4-Ethylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 5038753
1-Benzoylpropyl [(phenylsulfonyl)amino]acetate
CID 3835905
2-(4-methylphenyl)-2-oxoethyl N-[(4-methylphenyl)sulfonyl]glycinate
CID 1620052
[1-(4-Methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 16273339
4-methyl-N-(16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
CID 25023259
4-methyl-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
CID 25023387
Methyl 2-[(4-methylbenzenesulfonyl)oxy]-3-phenylpropanoate
CID 595528
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 7188139
Methyl 3-[4-(dimethylsulfamoyl)phenyl]propanoate
CID 139624538
Ethyl 2-[(4-methylphenyl)sulfonylamino]-4-phenylpent-4-enoate
CID 10904822

Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) 3-[4-(methylsulfamoyl)phenyl]propanoate?
The IUPAC name of (2-oxocyclohexyl) 3-[4-(methylsulfamoyl)phenyl]propanoate (CID 42918494) is (2-oxocyclohexyl) 3-[4-(methylsulfamoyl)phenyl]propanoate.
What is the SMILES notation for (2-oxocyclohexyl) 3-[4-(methylsulfamoyl)phenyl]propanoate?
The canonical SMILES for (2-oxocyclohexyl) 3-[4-(methylsulfamoyl)phenyl]propanoate is CNS(=O)(=O)c1ccc(CCC(=O)OC2CCCCC2=O)cc1.
What is the InChIKey of (2-oxocyclohexyl) 3-[4-(methylsulfamoyl)phenyl]propanoate?
The InChIKey is GRBMCTMRWOIFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-17-23(20,21)13-9-6-12(7-10-13)8-11-16(19)22-15-5-3-2-4-14(15)18/h6-7,9-10,15,17H,2-5,8,11H2,1H3.
What are the key properties of (2-oxocyclohexyl) 3-[4-(methylsulfamoyl)phenyl]propanoate?
(2-oxocyclohexyl) 3-[4-(methylsulfamoyl)phenyl]propanoate has a molecular weight of 339.41 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 3-[4-(methylsulfamoyl)phenyl]propanoate is sourced from PubChem (CID 42918494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).