2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoic acid

C17H19NO4S — CID 2239280

IUPAC2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)O)c1C
InChIInChI=1S/C17H19NO4S/c1-10-9-11(2)13(4)16(12(10)3)23(21,22)18-15-8-6-5-7-14(15)17(19)20/h5-9,18H,1-4H3,(H,19,20)
InChIKeyKRGBTFGKWMNEBQ-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.42
Rot. Bonds4

About 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoic acid

2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoic acid (PubChem CID 2239280) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoic acid
PubChem CID2239280
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)O)c1C
InChIInChI=1S/C17H19NO4S/c1-10-9-11(2)13(4)16(12(10)3)23(21,22)18-15-8-6-5-7-14(15)17(19)20/h5-9,18H,1-4H3,(H,19,20)
InChIKeyKRGBTFGKWMNEBQ-UHFFFAOYSA-N
XLogP3.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoic acid (CID 2239280) is 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoic acid is Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)O)c1C.
What is the InChIKey of 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoic acid?
The InChIKey is KRGBTFGKWMNEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-10-9-11(2)13(4)16(12(10)3)23(21,22)18-15-8-6-5-7-14(15)17(19)20/h5-9,18H,1-4H3,(H,19,20).
What are the key properties of 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoic acid?
2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoic acid has a molecular weight of 333.41 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 2239280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).