3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate

C16H16NO4S- — CID 6957575

IUPAC3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate
SMILESCc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2C)c1
InChIInChI=1S/C16H17NO4S/c1-10-6-11(2)8-14(7-10)17-22(20,21)15-9-13(16(18)19)5-4-12(15)3/h4-9,17H,1-3H3,(H,18,19)/p-1
InChIKeySMTIQTUIIAWELP-UHFFFAOYSA-M
MW318.37 g/mol
LogP1.78
Rot. Bonds4

About 3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate

3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate (PubChem CID 6957575) has the molecular formula C16H16NO4S- and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate
PubChem CID6957575
Molecular FormulaC16H16NO4S-
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate
SMILESCc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2C)c1
InChIInChI=1S/C16H17NO4S/c1-10-6-11(2)8-14(7-10)17-22(20,21)15-9-13(16(18)19)5-4-12(15)3/h4-9,17H,1-3H3,(H,18,19)/p-1
InChIKeySMTIQTUIIAWELP-UHFFFAOYSA-M
XLogP1.78
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,5-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate
CID 8822569
3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate
CID 8822291
4-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 7040246
N-cyclohexyl-3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 4316019
4-[[3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
CID 6982972
3-(2-hydroxyethylsulfamoyl)-4-methylbenzoate
CID 7024656
3-[(3,5-dimethylphenyl)sulfamoyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]-4-methylbenzamide
CID 100588180
3-[[2-[(2S)-butan-2-yl]phenyl]sulfamoyl]-4-methylbenzoate
CID 8822853
3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate
CID 7720276
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
4-methyl-3-[(5-methyl-3-pyridinyl)sulfamoyl]benzoic acid
CID 107584612
N-(3,5-dimethylphenyl)-3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 3891119

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate?
The IUPAC name of 3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate (CID 6957575) is 3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate?
The canonical SMILES for 3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate is Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2C)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate?
The InChIKey is SMTIQTUIIAWELP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17NO4S/c1-10-6-11(2)8-14(7-10)17-22(20,21)15-9-13(16(18)19)5-4-12(15)3/h4-9,17H,1-3H3,(H,18,19)/p-1.
What are the key properties of 3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate?
3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate has a molecular weight of 318.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 6957575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).