2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid

C16H17NO4S — CID 51114828

IUPAC2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)O)cc1
InChIInChI=1S/C16H17NO4S/c1-3-12-5-7-13(8-6-12)22(20,21)17-15-9-4-11(2)10-14(15)16(18)19/h4-10,17H,3H2,1-2H3,(H,18,19)
InChIKeyAGLXGSQCNODDHW-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.06
Rot. Bonds5

About 2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid

2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid (PubChem CID 51114828) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid
PubChem CID51114828
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)O)cc1
InChIInChI=1S/C16H17NO4S/c1-3-12-5-7-13(8-6-12)22(20,21)17-15-9-4-11(2)10-14(15)16(18)19/h4-10,17H,3H2,1-2H3,(H,18,19)
InChIKeyAGLXGSQCNODDHW-UHFFFAOYSA-N
XLogP3.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 150114167
N-[2-(3-chlorobenzoyl)-4-methylphenyl]-4-ethylbenzenesulfonamide
CID 70842369
4-ethyl-N-(2-fluoro-5-methylphenyl)benzenesulfonamide
CID 7516558
5-methyl-2-(1H-pyrrol-3-ylsulfonylamino)benzoic acid
CID 43294353
4-methyl-N-[4-methyl-2-(4-methylbenzoyl)phenyl]benzenesulfonamide
CID 13139068
2-[(3-chlorophenyl)sulfonylamino]-5-ethylbenzoic acid
CID 11724797
2-[[5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 23378599
5-methyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoic acid
CID 47784387
2-[(2-fluoro-5-methylphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114826
5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid
CID 62999145
4-ethyl-N-(7-methylnaphthalen-1-yl)benzenesulfonamide
CID 121419270
5-fluoro-2-[[4-(3-methylphenyl)phenyl]sulfonylamino]benzoic acid
CID 171346728

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid?
The IUPAC name of 2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid (CID 51114828) is 2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid is CCc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid?
The InChIKey is AGLXGSQCNODDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-3-12-5-7-13(8-6-12)22(20,21)17-15-9-4-11(2)10-14(15)16(18)19/h4-10,17H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid?
2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid has a molecular weight of 319.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid is sourced from PubChem (CID 51114828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).