3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate

C16H16NO4S- — CID 7720276

IUPAC3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate
SMILESCc1cc(C)c(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)cc1C
InChIInChI=1S/C16H17NO4S/c1-10-7-12(3)15(8-11(10)2)22(20,21)17-14-6-4-5-13(9-14)16(18)19/h4-9,17H,1-3H3,(H,18,19)/p-1
InChIKeyNBRZZCCJFHLZHN-UHFFFAOYSA-M
MW318.37 g/mol
LogP1.78
Rot. Bonds4

About 3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate

3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate (PubChem CID 7720276) has the molecular formula C16H16NO4S- and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate
PubChem CID7720276
Molecular FormulaC16H16NO4S-
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate
SMILESCc1cc(C)c(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)cc1C
InChIInChI=1S/C16H17NO4S/c1-10-7-12(3)15(8-11(10)2)22(20,21)17-14-6-4-5-13(9-14)16(18)19/h4-9,17H,1-3H3,(H,18,19)/p-1
InChIKeyNBRZZCCJFHLZHN-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

N,N-dimethyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 171822680
3-[(3-bromophenyl)sulfamoyl]-4-methylbenzoate
CID 8822291
3-[(2-methoxy-5-methylphenyl)sulfonylamino]benzoate
CID 8512318
3-[(3-carboxylatophenyl)sulfonylamino]benzoate
CID 4517286
3-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 7720201
2,4,5-trimethyl-N-phenylbenzenesulfonamide
CID 35725783
3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7040416
3-[(2-methylphenyl)sulfonylamino]benzamide
CID 63000187
3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoate
CID 6957575
3-[(4-amino-2-methylphenyl)sulfonylamino]benzamide
CID 61107665
3-[(5-bromo-2-methylphenyl)sulfonylamino]-N,N-dimethylbenzamide
CID 24629318
3-[[3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 6963605

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate?
The IUPAC name of 3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate (CID 7720276) is 3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for 3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate?
The canonical SMILES for 3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate is Cc1cc(C)c(S(=O)(=O)Nc2cccc(C(=O)[O-])c2)cc1C.
What is the InChIKey of 3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate?
The InChIKey is NBRZZCCJFHLZHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17NO4S/c1-10-7-12(3)15(8-11(10)2)22(20,21)17-14-6-4-5-13(9-14)16(18)19/h4-9,17H,1-3H3,(H,18,19)/p-1.
What are the key properties of 3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate?
3-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate 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-[(2,4,5-trimethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 7720276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).