3-[(4-butylphenyl)sulfamoyl]benzoic acid

C17H19NO4S — CID 2212515

IUPAC3-[(4-butylphenyl)sulfamoyl]benzoic acid
SMILESCCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H19NO4S/c1-2-3-5-13-8-10-15(11-9-13)18-23(21,22)16-7-4-6-14(12-16)17(19)20/h4,6-12,18H,2-3,5H2,1H3,(H,19,20)
InChIKeyVCKYVPWUFMIGPP-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.53
Rot. Bonds7

About 3-[(4-butylphenyl)sulfamoyl]benzoic acid

3-[(4-butylphenyl)sulfamoyl]benzoic acid (PubChem CID 2212515) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-[(4-butylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-butylphenyl)sulfamoyl]benzoic acid
PubChem CID2212515
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name3-[(4-butylphenyl)sulfamoyl]benzoic acid
SMILESCCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H19NO4S/c1-2-3-5-13-8-10-15(11-9-13)18-23(21,22)16-7-4-6-14(12-16)17(19)20/h4,6-12,18H,2-3,5H2,1H3,(H,19,20)
InChIKeyVCKYVPWUFMIGPP-UHFFFAOYSA-N
XLogP3.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-butylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(4-butylphenyl)sulfamoyl]benzoic acid (CID 2212515) is 3-[(4-butylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(4-butylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(4-butylphenyl)sulfamoyl]benzoic acid is CCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[(4-butylphenyl)sulfamoyl]benzoic acid?
The InChIKey is VCKYVPWUFMIGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-2-3-5-13-8-10-15(11-9-13)18-23(21,22)16-7-4-6-14(12-16)17(19)20/h4,6-12,18H,2-3,5H2,1H3,(H,19,20).
What are the key properties of 3-[(4-butylphenyl)sulfamoyl]benzoic acid?
3-[(4-butylphenyl)sulfamoyl]benzoic acid has a molecular weight of 333.41 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 2212515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).