5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid

C14H16ClNO4S — CID 106224311

IUPAC5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid
SMILESC#CC(CCC)NS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C
InChIInChI=1S/C14H16ClNO4S/c1-4-6-11(5-2)16-21(19,20)13-8-10(15)7-12(9(13)3)14(17)18/h2,7-8,11,16H,4,6H2,1,3H3,(H,17,18)
InChIKeyMEUXLEYALCIDLA-UHFFFAOYSA-N
MW329.81 g/mol
LogP2.43
Rot. Bonds6

About 5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid

5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid (PubChem CID 106224311) has the molecular formula C14H16ClNO4S and a molecular weight of 329.81 g/mol. Its IUPAC name is 5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid
PubChem CID106224311
Molecular FormulaC14H16ClNO4S
Molecular Weight329.81 g/mol
Exact Mass329.05
IUPAC Name5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid
SMILESC#CC(CCC)NS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C
InChIInChI=1S/C14H16ClNO4S/c1-4-6-11(5-2)16-21(19,20)13-8-10(15)7-12(9(13)3)14(17)18/h2,7-8,11,16H,4,6H2,1,3H3,(H,17,18)
InChIKeyMEUXLEYALCIDLA-UHFFFAOYSA-N
XLogP2.43
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid
CID 106224222
5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid
CID 82883031
2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid
CID 62117802
5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid
CID 82890604
3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid
CID 106224220
5-chloro-2-methyl-3-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 82874958
5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid
CID 82891296
4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide
CID 106898869
5-chloro-2-methyl-3-(1-morpholin-4-ylpropan-2-ylsulfamoyl)benzoic acid
CID 136531093
5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 82875153
2-chloro-5-cyano-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106898810
4-bromo-2,6-dichloro-N-hex-1-yn-3-ylbenzenesulfonamide
CID 106228954

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid (CID 106224311) is 5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid is C#CC(CCC)NS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C.
What is the InChIKey of 5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is MEUXLEYALCIDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4S/c1-4-6-11(5-2)16-21(19,20)13-8-10(15)7-12(9(13)3)14(17)18/h2,7-8,11,16H,4,6H2,1,3H3,(H,17,18).
What are the key properties of 5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid?
5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 329.81 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 106224311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).