(2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

C21H23NO6S — CID 3878096

IUPAC(2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OC2CCCCC2=O)cc1
InChIInChI=1S/C21H23NO6S/c1-22(17-7-3-5-9-19(17)27-2)29(25,26)16-13-11-15(12-14-16)21(24)28-20-10-6-4-8-18(20)23/h3,5,7,9,11-14,20H,4,6,8,10H2,1-2H3
InChIKeyHXHBHMOGGOPDJI-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.19
Rot. Bonds6

About (2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

(2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 3878096) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is (2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID3878096
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name(2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OC2CCCCC2=O)cc1
InChIInChI=1S/C21H23NO6S/c1-22(17-7-3-5-9-19(17)27-2)29(25,26)16-13-11-15(12-14-16)21(24)28-20-10-6-4-8-18(20)23/h3,5,7,9,11-14,20H,4,6,8,10H2,1-2H3
InChIKeyHXHBHMOGGOPDJI-UHFFFAOYSA-N
XLogP3.19
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate 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

[(1R)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2086538
[(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2086537
propan-2-yl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 43004476
N-(cyclopropylmethyl)-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 34821290
N-(2-methoxyphenyl)-N-methyl-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 27670349
(2-oxocycloheptyl) benzoate
CID 12723134
[(1S)-2-oxocyclopentyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2678270
[(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273491
[(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2595340
N-methoxy-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 17476225
(4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18074381
N-(2-methoxyphenyl)-N-methyl-4-(4-methylidenepiperidine-1-carbonyl)benzenesulfonamide
CID 56537908

Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of (2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (CID 3878096) is (2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for (2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for (2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OC2CCCCC2=O)cc1.
What is the InChIKey of (2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is HXHBHMOGGOPDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-22(17-7-3-5-9-19(17)27-2)29(25,26)16-13-11-15(12-14-16)21(24)28-20-10-6-4-8-18(20)23/h3,5,7,9,11-14,20H,4,6,8,10H2,1-2H3.
What are the key properties of (2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
(2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 417.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 3878096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).