5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid

C14H17NO5S — CID 114414864

IUPAC5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid
SMILESC#CC(C)NS(=O)(=O)c1ccc(OCCC)c(C(=O)O)c1
InChIInChI=1S/C14H17NO5S/c1-4-8-20-13-7-6-11(9-12(13)14(16)17)21(18,19)15-10(3)5-2/h2,6-7,9-10,15H,4,8H2,1,3H3,(H,16,17)
InChIKeyNELDEEOEJBZTFZ-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.47
Rot. Bonds7

About 5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid

5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid (PubChem CID 114414864) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid.

Molecular Properties

Compound Name5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid
PubChem CID114414864
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid
SMILESC#CC(C)NS(=O)(=O)c1ccc(OCCC)c(C(=O)O)c1
InChIInChI=1S/C14H17NO5S/c1-4-8-20-13-7-6-11(9-12(13)14(16)17)21(18,19)15-10(3)5-2/h2,6-7,9-10,15H,4,8H2,1,3H3,(H,16,17)
InChIKeyNELDEEOEJBZTFZ-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

5-(1-hydroxypropan-2-ylsulfamoyl)-2-propoxybenzoic acid
CID 43499085
5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid
CID 61209613
5-(phenylmethoxysulfamoyl)-2-propoxybenzoic acid
CID 113240417
2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
CID 43327819
5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid
CID 65314855
2-methoxy-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 43141079
5-[[(1R)-1-carboxy-2-methylpropyl]sulfamoyl]-2-methoxybenzoic acid
CID 97032269
2-methoxy-5-(4-methylpentan-2-ylsulfamoyl)benzoic acid
CID 43372088
2-methoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
CID 43323987
2-methoxy-5-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780474
2-hexoxy-5-sulfamoylbenzoic acid
CID 43322679
5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid
CID 43498968

Frequently Asked Questions

What is the IUPAC name of 5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid?
The IUPAC name of 5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid (CID 114414864) is 5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid.
What is the SMILES notation for 5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid?
The canonical SMILES for 5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid is C#CC(C)NS(=O)(=O)c1ccc(OCCC)c(C(=O)O)c1.
What is the InChIKey of 5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid?
The InChIKey is NELDEEOEJBZTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-4-8-20-13-7-6-11(9-12(13)14(16)17)21(18,19)15-10(3)5-2/h2,6-7,9-10,15H,4,8H2,1,3H3,(H,16,17).
What are the key properties of 5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid?
5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic 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 5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid is sourced from PubChem (CID 114414864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).