5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid

C17H17NO4S — CID 51125949

IUPAC5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid
SMILESCc1ccc(/C=C/S(=O)(=O)Nc2ccc(C)cc2C(=O)O)cc1
InChIInChI=1S/C17H17NO4S/c1-12-3-6-14(7-4-12)9-10-23(21,22)18-16-8-5-13(2)11-15(16)17(19)20/h3-11,18H,1-2H3,(H,19,20)/b10-9+
InChIKeyULTUTCAUXCAYCO-MDZDMXLPSA-N
MW331.39 g/mol
LogP3.41
Rot. Bonds5

About 5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid

5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid (PubChem CID 51125949) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid
PubChem CID51125949
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid
SMILESCc1ccc(/C=C/S(=O)(=O)Nc2ccc(C)cc2C(=O)O)cc1
InChIInChI=1S/C17H17NO4S/c1-12-3-6-14(7-4-12)9-10-23(21,22)18-16-8-5-13(2)11-15(16)17(19)20/h3-11,18H,1-2H3,(H,19,20)/b10-9+
InChIKeyULTUTCAUXCAYCO-MDZDMXLPSA-N
XLogP3.41
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-N-(2-chloro-4-fluorophenyl)-2-(4-methylphenyl)ethenesulfonamide
CID 60533207
N-(2-fluorophenyl)-2-(4-methylphenyl)ethenesulfonamide
CID 47148674
2-[(2-fluoro-5-methylphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114826
2-(methoxycarbonylsulfamoylamino)-5-methylbenzoic acid
CID 113343908
5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid
CID 62999145
(E)-N-(3-fluoro-2-methylphenyl)-2-(4-methylphenyl)ethenesulfonamide
CID 90481130
5-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylamino]benzenesulfonamide
CID 68780541
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenylsulfonylamino]benzoic acid
CID 91254199
2-[[(E)-2-phenylethenyl]sulfonylamino]-4-(2-phenylethyl)benzoic acid
CID 69331386
2-[(2-chlorophenyl)sulfonylamino]-5-methylbenzoic acid
CID 28970995
5-methyl-2-(thiophen-2-ylsulfonylamino)benzoic acid
CID 24693144
2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114828

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid?
The IUPAC name of 5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid (CID 51125949) is 5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid is Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(C)cc2C(=O)O)cc1.
What is the InChIKey of 5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid?
The InChIKey is ULTUTCAUXCAYCO-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12-3-6-14(7-4-12)9-10-23(21,22)18-16-8-5-13(2)11-15(16)17(19)20/h3-11,18H,1-2H3,(H,19,20)/b10-9+.
What are the key properties of 5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid?
5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid has a molecular weight of 331.39 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 51125949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).