2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid

C15H19NO4S — CID 78969933

IUPAC2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid
SMILESC#CCN(CCC)S(=O)(=O)c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C15H19NO4S/c1-5-7-16(8-6-2)21(19,20)14-10-13(15(17)18)11(3)9-12(14)4/h1,9-10H,6-8H2,2-4H3,(H,17,18)
InChIKeyFXEJMOFMDLDAKH-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.04
Rot. Bonds6

About 2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid

2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid (PubChem CID 78969933) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid
PubChem CID78969933
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid
SMILESC#CCN(CCC)S(=O)(=O)c1cc(C(=O)O)c(C)cc1C
InChIInChI=1S/C15H19NO4S/c1-5-7-16(8-6-2)21(19,20)14-10-13(15(17)18)11(3)9-12(14)4/h1,9-10H,6-8H2,2-4H3,(H,17,18)
InChIKeyFXEJMOFMDLDAKH-UHFFFAOYSA-N
XLogP2.04
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 78969934
2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 43572044
2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 78970275
5-but-3-ynylsulfonyl-2,4-dimethylbenzoic acid
CID 43316979
2,4-dimethyl-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 43571021
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 43578675
5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid
CID 82891296
2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60950087
2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985507
2-[(2,4-dimethylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274786
3-(dipropylsulfamoyl)-2-methylbenzoic acid
CID 63742799
5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide
CID 114626005

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid?
The IUPAC name of 2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid (CID 78969933) is 2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid is C#CCN(CCC)S(=O)(=O)c1cc(C(=O)O)c(C)cc1C.
What is the InChIKey of 2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid?
The InChIKey is FXEJMOFMDLDAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-5-7-16(8-6-2)21(19,20)14-10-13(15(17)18)11(3)9-12(14)4/h1,9-10H,6-8H2,2-4H3,(H,17,18).
What are the key properties of 2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid?
2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 78969933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).