2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetic acid

C13H17N5O4S — CID 15007342

IUPAC2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetic acid
SMILESCCCCNS(=O)(=O)c1ccc(-c2nnnn2CC(=O)O)cc1
InChIInChI=1S/C13H17N5O4S/c1-2-3-8-14-23(21,22)11-6-4-10(5-7-11)13-15-16-17-18(13)9-12(19)20/h4-7,14H,2-3,8-9H2,1H3,(H,19,20)
InChIKeyUNUQSKSJFPHOIK-UHFFFAOYSA-N
MW339.38 g/mol
LogP0.50
Rot. Bonds8

About 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetic acid

2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetic acid (PubChem CID 15007342) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetic acid
PubChem CID15007342
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC Name2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetic acid
SMILESCCCCNS(=O)(=O)c1ccc(-c2nnnn2CC(=O)O)cc1
InChIInChI=1S/C13H17N5O4S/c1-2-3-8-14-23(21,22)11-6-4-10(5-7-11)13-15-16-17-18(13)9-12(19)20/h4-7,14H,2-3,8-9H2,1H3,(H,19,20)
InChIKeyUNUQSKSJFPHOIK-UHFFFAOYSA-N
XLogP0.50
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetic acid (CID 15007342) is 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetic acid is CCCCNS(=O)(=O)c1ccc(-c2nnnn2CC(=O)O)cc1.
What is the InChIKey of 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetic acid?
The InChIKey is UNUQSKSJFPHOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4S/c1-2-3-8-14-23(21,22)11-6-4-10(5-7-11)13-15-16-17-18(13)9-12(19)20/h4-7,14H,2-3,8-9H2,1H3,(H,19,20).
What are the key properties of 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetic acid?
2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetic acid has a molecular weight of 339.38 g/mol, XLogP of 0.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(butylsulfamoyl)phenyl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 15007342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).