3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid

C14H17NO4S — CID 106208962

IUPAC3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid
SMILESC#CCCCCNS(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C14H17NO4S/c1-3-4-5-6-10-15-20(18,19)13-9-7-8-12(11(13)2)14(16)17/h1,7-9,15H,4-6,10H2,2H3,(H,16,17)
InChIKeyOLCXGZRJIHTGAM-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.78
Rot. Bonds7

About 3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid

3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid (PubChem CID 106208962) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid
PubChem CID106208962
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid
SMILESC#CCCCCNS(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C14H17NO4S/c1-3-4-5-6-10-15-20(18,19)13-9-7-8-12(11(13)2)14(16)17/h1,7-9,15H,4-6,10H2,2H3,(H,16,17)
InChIKeyOLCXGZRJIHTGAM-UHFFFAOYSA-N
XLogP1.78
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.78
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'}

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Related Compounds

3-(3-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 55230128
3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120528
N-hex-5-ynyl-2-hydroxybenzenesulfonamide
CID 114159058
2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid
CID 82941000
3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid
CID 63742484
3-(cyanomethylsulfamoyl)-2-methylbenzoic acid
CID 63743988
3-(but-3-enylsulfamoyl)-2-methylbenzoic acid
CID 113465362
4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid
CID 106209053
3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid
CID 79548241
3-[2-(furan-2-yl)ethylsulfamoyl]-2-methylbenzoic acid
CID 63743675
2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid
CID 106209034
4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid
CID 106208979

Frequently Asked Questions

What is the IUPAC name of 3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid (CID 106208962) is 3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid is C#CCCCCNS(=O)(=O)c1cccc(C(=O)O)c1C.
What is the InChIKey of 3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is OLCXGZRJIHTGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-3-4-5-6-10-15-20(18,19)13-9-7-8-12(11(13)2)14(16)17/h1,7-9,15H,4-6,10H2,2H3,(H,16,17).
What are the key properties of 3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid?
3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 295.36 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 106208962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).