methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate

C16H17NO4S — CID 95970846

IUPACmethyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1C
InChIInChI=1S/C16H17NO4S/c1-12-9-10-14(11-15(12)16(18)21-3)22(19,20)17(2)13-7-5-4-6-8-13/h4-11H,1-3H3
InChIKeyVMRFOTSWHOCYOG-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.61
Rot. Bonds4

About methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate

methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 95970846) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID95970846
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Namemethyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1C
InChIInChI=1S/C16H17NO4S/c1-12-9-10-14(11-15(12)16(18)21-3)22(19,20)17(2)13-7-5-4-6-8-13/h4-11H,1-3H3
InChIKeyVMRFOTSWHOCYOG-UHFFFAOYSA-N
XLogP2.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate
CID 91135602
methyl 5-[benzyl(methyl)sulfamoyl]-2-methylbenzoate
CID 96566230
methyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate
CID 91296881
phenyl 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 8765368
methyl 5-[[(2R)-1-methoxy-1-oxo-2-pyridin-2-ylpropan-2-yl]-methylsulfamoyl]-2-methylbenzoate
CID 97257917
methyl 4-[[[2-chloro-5-[methyl(phenyl)sulfamoyl]benzoyl]amino]methyl]benzoate
CID 2334810
methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate
CID 78830692
methyl 5-[furan-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoate
CID 95970862
methyl 5-[[2-chloro-5-[methyl(phenyl)sulfamoyl]benzoyl]oxymethyl]furan-2-carboxylate
CID 2577257
N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
CID 3323652
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
(2,3,6-trimethylphenyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2592019

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate (CID 95970846) is methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate is COC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1C.
What is the InChIKey of methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is VMRFOTSWHOCYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12-9-10-14(11-15(12)16(18)21-3)22(19,20)17(2)13-7-5-4-6-8-13/h4-11H,1-3H3.
What are the key properties of methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate?
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 319.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 95970846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).