2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoic acid

C18H21NO4S — CID 2360625

IUPAC2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H21NO4S/c1-12-9-10-13(18(2,3)4)11-16(12)24(22,23)19-15-8-6-5-7-14(15)17(20)21/h5-11,19H,1-4H3,(H,20,21)
InChIKeyFUWMRGQUYIVRDW-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.79
Rot. Bonds4

About 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoic acid

2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 2360625) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoic acid
PubChem CID2360625
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H21NO4S/c1-12-9-10-13(18(2,3)4)11-16(12)24(22,23)19-15-8-6-5-7-14(15)17(20)21/h5-11,19H,1-4H3,(H,20,21)
InChIKeyFUWMRGQUYIVRDW-UHFFFAOYSA-N
XLogP3.79
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoic acid (CID 2360625) is 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is FUWMRGQUYIVRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12-9-10-13(18(2,3)4)11-16(12)24(22,23)19-15-8-6-5-7-14(15)17(20)21/h5-11,19H,1-4H3,(H,20,21).
What are the key properties of 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoic acid?
2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 2360625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).