3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid

C15H23NO4S — CID 60744953

IUPAC3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCCCC(C)C)c1C
InChIInChI=1S/C15H23NO4S/c1-10(2)6-5-7-16-21(19,20)14-9-13(15(17)18)8-11(3)12(14)4/h8-10,16H,5-7H2,1-4H3,(H,17,18)
InChIKeyWSAAWMHRNDSOAH-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.72
Rot. Bonds7

About 3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid

3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid (PubChem CID 60744953) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid
PubChem CID60744953
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCCCC(C)C)c1C
InChIInChI=1S/C15H23NO4S/c1-10(2)6-5-7-16-21(19,20)14-9-13(15(17)18)8-11(3)12(14)4/h8-10,16H,5-7H2,1-4H3,(H,17,18)
InChIKeyWSAAWMHRNDSOAH-UHFFFAOYSA-N
XLogP2.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid
CID 104654442
3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
CID 61067603
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957
3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
CID 104654322
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid
CID 62498475
3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
CID 66169951
3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid
CID 83176295
4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid
CID 114362541
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 106168362
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3,4-dimethyl-N-[(2S)-6-methylheptan-2-yl]-5-(methylsulfamoyl)benzamide
CID 32648511

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid?
The IUPAC name of 3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid (CID 60744953) is 3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NCCCC(C)C)c1C.
What is the InChIKey of 3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid?
The InChIKey is WSAAWMHRNDSOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-10(2)6-5-7-16-21(19,20)14-9-13(15(17)18)8-11(3)12(14)4/h8-10,16H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid?
3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid is sourced from PubChem (CID 60744953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).