3-methyl-5-(propylsulfonylamino)benzoic acid

C11H15NO4S — CID 135240284

IUPAC3-methyl-5-(propylsulfonylamino)benzoic acid
SMILESCCCS(=O)(=O)Nc1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C11H15NO4S/c1-3-4-17(15,16)12-10-6-8(2)5-9(7-10)11(13)14/h5-7,12H,3-4H2,1-2H3,(H,13,14)
InChIKeyAFEWRTOTXQUHQV-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.84
Rot. Bonds5

About 3-methyl-5-(propylsulfonylamino)benzoic acid

3-methyl-5-(propylsulfonylamino)benzoic acid (PubChem CID 135240284) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-methyl-5-(propylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-5-(propylsulfonylamino)benzoic acid
PubChem CID135240284
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name3-methyl-5-(propylsulfonylamino)benzoic acid
SMILESCCCS(=O)(=O)Nc1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C11H15NO4S/c1-3-4-17(15,16)12-10-6-8(2)5-9(7-10)11(13)14/h5-7,12H,3-4H2,1-2H3,(H,13,14)
InChIKeyAFEWRTOTXQUHQV-UHFFFAOYSA-N
XLogP1.84
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(propylsulfonylamino)benzene-1,3-dicarboxylate
CID 140695291
2-methyl-5-(propylsulfonylamino)benzoic acid
CID 63653698
3-(octylsulfonylamino)benzoic acid
CID 152726076
(E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580382
3-chloro-5-(propylsulfonylamino)benzoyl chloride
CID 164939013
N-(2,6-dibromo-4-methylphenyl)propane-1-sulfonamide
CID 60640320
3-[(4,4-difluoropiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid
CID 166266002
5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride
CID 88750516
3-bromo-5-(ethylsulfamoylamino)benzoic acid
CID 114806789
N-[4-(2,4,6-trimethylanilino)phenyl]propane-1-sulfonamide
CID 112986671
3-[(4-methoxypiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid
CID 166242124
N,N-dimethyl-3-(propylsulfonylamino)benzamide
CID 46449543

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(propylsulfonylamino)benzoic acid?
The IUPAC name of 3-methyl-5-(propylsulfonylamino)benzoic acid (CID 135240284) is 3-methyl-5-(propylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-methyl-5-(propylsulfonylamino)benzoic acid?
The canonical SMILES for 3-methyl-5-(propylsulfonylamino)benzoic acid is CCCS(=O)(=O)Nc1cc(C)cc(C(=O)O)c1.
What is the InChIKey of 3-methyl-5-(propylsulfonylamino)benzoic acid?
The InChIKey is AFEWRTOTXQUHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-3-4-17(15,16)12-10-6-8(2)5-9(7-10)11(13)14/h5-7,12H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-methyl-5-(propylsulfonylamino)benzoic acid?
3-methyl-5-(propylsulfonylamino)benzoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(propylsulfonylamino)benzoic acid is sourced from PubChem (CID 135240284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).