3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid

C14H17NO5S — CID 106224220

IUPAC3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid
SMILESC#CC(CCC)NS(=O)(=O)c1cc(C(=O)O)ccc1OC
InChIInChI=1S/C14H17NO5S/c1-4-6-11(5-2)15-21(18,19)13-9-10(14(16)17)7-8-12(13)20-3/h2,7-9,11,15H,4,6H2,1,3H3,(H,16,17)
InChIKeyZIJHCQQVGGIQAB-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.47
Rot. Bonds7

About 3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid

3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid (PubChem CID 106224220) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid
PubChem CID106224220
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid
SMILESC#CC(CCC)NS(=O)(=O)c1cc(C(=O)O)ccc1OC
InChIInChI=1S/C14H17NO5S/c1-4-6-11(5-2)15-21(18,19)13-9-10(14(16)17)7-8-12(13)20-3/h2,7-9,11,15H,4,6H2,1,3H3,(H,16,17)
InChIKeyZIJHCQQVGGIQAB-UHFFFAOYSA-N
XLogP1.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43416589
3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43499107
3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
CID 107215557
3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide
CID 106223769
4-methoxy-3-(propan-2-ylsulfamoyl)-N-prop-2-ynylbenzamide
CID 39736994
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
4-methoxy-N-(1-phenylbutyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 46655114
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
2,4-dichloro-5-(hex-1-yn-3-ylsulfamoyl)benzoic acid
CID 106224222
N-butan-2-yl-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 45373494
3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid
CID 66091999
5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid
CID 106224311

Frequently Asked Questions

What is the IUPAC name of 3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid?
The IUPAC name of 3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid (CID 106224220) is 3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid?
The canonical SMILES for 3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid is C#CC(CCC)NS(=O)(=O)c1cc(C(=O)O)ccc1OC.
What is the InChIKey of 3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid?
The InChIKey is ZIJHCQQVGGIQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-4-6-11(5-2)15-21(18,19)13-9-10(14(16)17)7-8-12(13)20-3/h2,7-9,11,15H,4,6H2,1,3H3,(H,16,17).
What are the key properties of 3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid?
3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hex-1-yn-3-ylsulfamoyl)-4-methoxybenzoic acid is sourced from PubChem (CID 106224220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).