methyl 3-[(4-methylphenyl)sulfonylamino]benzoate

C15H15NO4S — CID 1159052

IUPACmethyl 3-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C15H15NO4S/c1-11-6-8-14(9-7-11)21(18,19)16-13-5-3-4-12(10-13)15(17)20-2/h3-10,16H,1-2H3
InChIKeyCVKBYFCJQSPBOI-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.58
Rot. Bonds4

About methyl 3-[(4-methylphenyl)sulfonylamino]benzoate

methyl 3-[(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 1159052) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is methyl 3-[(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-methylphenyl)sulfonylamino]benzoate
PubChem CID1159052
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Namemethyl 3-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C15H15NO4S/c1-11-6-8-14(9-7-11)21(18,19)16-13-5-3-4-12(10-13)15(17)20-2/h3-10,16H,1-2H3
InChIKeyCVKBYFCJQSPBOI-UHFFFAOYSA-N
XLogP2.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tricaine Methanesulfonate
CID 261501
Methyl 3-methanesulfonamidobenzoate
CID 2806372
Benzoic acid, 3-amino-, methyl ester
CID 78274
Benzoic acid, 2-(((4-methylphenyl)sulfonyl)amino)-
CID 22763
3-Ethanesulfonamidobenzoic acid
CID 836756
N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 2811662
Metacaine
CID 13454
4-[(4-Methylbenzene-1-sulfonyl)amino]benzoic acid
CID 561385
3-Benzenesulfonamidobenzoic acid
CID 792201
4-[(4-Methylphenyl)sulfamoyl]benzoic acid
CID 2403526
4-[(3-Boronophenyl)sulfamoyl]benzoic acid
CID 52940008
2-[[4-(carboxymethyl)phenyl]sulfonylamino]benzoic Acid
CID 2380133

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 3-[(4-methylphenyl)sulfonylamino]benzoate (CID 1159052) is methyl 3-[(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[(4-methylphenyl)sulfonylamino]benzoate is COC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl 3-[(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is CVKBYFCJQSPBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-11-6-8-14(9-7-11)21(18,19)16-13-5-3-4-12(10-13)15(17)20-2/h3-10,16H,1-2H3.
What are the key properties of methyl 3-[(4-methylphenyl)sulfonylamino]benzoate?
methyl 3-[(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 305.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 1159052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).