2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]benzoic acid

C16H17NO4S — CID 13380618

IUPAC2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2C(=O)O)cc1
InChIInChI=1S/C16H17NO4S/c1-10-4-6-13(7-5-10)22(20,21)17-14-9-11(2)8-12(3)15(14)16(18)19/h4-9,17H,1-3H3,(H,18,19)
InChIKeyVWLLRJXJWVDTDZ-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.11
Rot. Bonds4

About 2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]benzoic acid

2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 13380618) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]benzoic acid
PubChem CID13380618
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2C(=O)O)cc1
InChIInChI=1S/C16H17NO4S/c1-10-4-6-13(7-5-10)22(20,21)17-14-9-11(2)8-12(3)15(14)16(18)19/h4-9,17H,1-3H3,(H,18,19)
InChIKeyVWLLRJXJWVDTDZ-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 2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]benzoic acid (CID 13380618) is 2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2C(=O)O)cc1.
What is the InChIKey of 2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is VWLLRJXJWVDTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-10-4-6-13(7-5-10)22(20,21)17-14-9-11(2)8-12(3)15(14)16(18)19/h4-9,17H,1-3H3,(H,18,19).
What are the key properties of 2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]benzoic acid?
2,4-dimethyl-6-[(4-methylphenyl)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 2,4-dimethyl-6-[(4-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 13380618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).