2-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid

C16H17NO4S — CID 970440

IUPAC2-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O)cc1C
InChIInChI=1S/C16H17NO4S/c1-10-8-12(3)15(9-11(10)2)22(20,21)17-14-7-5-4-6-13(14)16(18)19/h4-9,17H,1-3H3,(H,18,19)
InChIKeyAKYSJEFHNGDVNK-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.11
Rot. Bonds4

About 2-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid

2-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid (PubChem CID 970440) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
PubChem CID970440
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O)cc1C
InChIInChI=1S/C16H17NO4S/c1-10-8-12(3)15(9-11(10)2)22(20,21)17-14-7-5-4-6-13(14)16(18)19/h4-9,17H,1-3H3,(H,18,19)
InChIKeyAKYSJEFHNGDVNK-UHFFFAOYSA-N
XLogP3.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid (CID 970440) is 2-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid is Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O)cc1C.
What is the InChIKey of 2-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid?
The InChIKey is AKYSJEFHNGDVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-10-8-12(3)15(9-11(10)2)22(20,21)17-14-7-5-4-6-13(14)16(18)19/h4-9,17H,1-3H3,(H,18,19).
What are the key properties of 2-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid?
2-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid has a molecular weight of 319.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 970440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).