4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid

C13H15NO4S — CID 116642723

IUPAC4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid
SMILESCC#CCCNS(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H15NO4S/c1-3-4-5-8-14-19(17,18)12-9-11(13(15)16)7-6-10(12)2/h6-7,9,14H,5,8H2,1-2H3,(H,15,16)
InChIKeyJOSVOJGXBQWQDB-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.38
Rot. Bonds5

About 4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid

4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid (PubChem CID 116642723) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid
PubChem CID116642723
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid
SMILESCC#CCCNS(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H15NO4S/c1-3-4-5-8-14-19(17,18)12-9-11(13(15)16)7-6-10(12)2/h6-7,9,14H,5,8H2,1-2H3,(H,15,16)
InChIKeyJOSVOJGXBQWQDB-UHFFFAOYSA-N
XLogP1.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
4-methyl-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214879
5-methyl-4-(pent-3-ynylsulfamoyl)furan-2-carboxylic acid
CID 116642774
3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 106275642
3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid
CID 43214883
4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid
CID 104920938
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588864
4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656134
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 106244678

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid?
The IUPAC name of 4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid (CID 116642723) is 4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid?
The canonical SMILES for 4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid is CC#CCCNS(=O)(=O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid?
The InChIKey is JOSVOJGXBQWQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-3-4-5-8-14-19(17,18)12-9-11(13(15)16)7-6-10(12)2/h6-7,9,14H,5,8H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid?
4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid is sourced from PubChem (CID 116642723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).