4-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoic acid

C19H23NO4S — CID 1188105

IUPAC4-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C19H23NO4S/c1-12-10-15(19(3,4)5)11-17(13(12)2)25(23,24)20-16-8-6-14(7-9-16)18(21)22/h6-11,20H,1-5H3,(H,21,22)
InChIKeyOGLNQJYJSZKXKP-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.10
Rot. Bonds4

About 4-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoic acid

4-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoic acid (PubChem CID 1188105) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 4-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoic acid
PubChem CID1188105
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name4-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C19H23NO4S/c1-12-10-15(19(3,4)5)11-17(13(12)2)25(23,24)20-16-8-6-14(7-9-16)18(21)22/h6-11,20H,1-5H3,(H,21,22)
InChIKeyOGLNQJYJSZKXKP-UHFFFAOYSA-N
XLogP4.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoic acid (CID 1188105) is 4-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoic acid is Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoic acid?
The InChIKey is OGLNQJYJSZKXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-12-10-15(19(3,4)5)11-17(13(12)2)25(23,24)20-16-8-6-14(7-9-16)18(21)22/h6-11,20H,1-5H3,(H,21,22).
What are the key properties of 4-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoic acid?
4-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoic acid has a molecular weight of 361.46 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-tert-butyl-2,3-dimethylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 1188105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).