2-butyl-4-phenyl-3-sulfamoylbenzoic acid

C17H19NO4S — CID 174756984

IUPAC2-butyl-4-phenyl-3-sulfamoylbenzoic acid
SMILESCCCCc1c(C(=O)O)ccc(-c2ccccc2)c1S(N)(=O)=O
InChIInChI=1S/C17H19NO4S/c1-2-3-9-14-15(17(19)20)11-10-13(16(14)23(18,21)22)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,19,20)(H2,18,21,22)
InChIKeyZZGDCTFQJGRTCZ-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.04
Rot. Bonds6

About 2-butyl-4-phenyl-3-sulfamoylbenzoic acid

2-butyl-4-phenyl-3-sulfamoylbenzoic acid (PubChem CID 174756984) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-butyl-4-phenyl-3-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-butyl-4-phenyl-3-sulfamoylbenzoic acid
PubChem CID174756984
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-butyl-4-phenyl-3-sulfamoylbenzoic acid
SMILESCCCCc1c(C(=O)O)ccc(-c2ccccc2)c1S(N)(=O)=O
InChIInChI=1S/C17H19NO4S/c1-2-3-9-14-15(17(19)20)11-10-13(16(14)23(18,21)22)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,19,20)(H2,18,21,22)
InChIKeyZZGDCTFQJGRTCZ-UHFFFAOYSA-N
XLogP3.04
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-butyl-3-methyl-4-phenylbenzoic acid
CID 175125661
3-butyl-4-hydrazinyl-2-sulfamoylbenzoic acid
CID 174393108
3-(3-carboxy-6-hydroxy-2-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid
CID 88605022
3-(3-carboxy-6-hydroxy-2-octacosylphenyl)sulfonyl-4-hydroxy-2-octacosylbenzoic acid
CID 88604998
3-(3-carboxy-6-hydroxy-2-pentadecylphenyl)sulfonyl-4-hydroxy-2-pentadecylbenzoic acid
CID 70358620
2,3-di(icosyl)terephthalic acid
CID 89482295
2-nonyl-3-pentylterephthalic acid
CID 122470238
2,3-dihexadecylterephthalic acid
CID 70135464
3-butyl-2-methyl-4-phenylphenol
CID 68552702
2-butyl-4-[(E)-1,2-difluoropent-1-enyl]-3-phenylbenzoic acid
CID 67584984
2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid
CID 70358803
3-[3-carboxy-6-hydroxy-2-(4-phenylbutyl)phenyl]sulfonyl-4-hydroxy-2-(4-phenylbutyl)benzoic acid
CID 70358904

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-phenyl-3-sulfamoylbenzoic acid?
The IUPAC name of 2-butyl-4-phenyl-3-sulfamoylbenzoic acid (CID 174756984) is 2-butyl-4-phenyl-3-sulfamoylbenzoic acid.
What is the SMILES notation for 2-butyl-4-phenyl-3-sulfamoylbenzoic acid?
The canonical SMILES for 2-butyl-4-phenyl-3-sulfamoylbenzoic acid is CCCCc1c(C(=O)O)ccc(-c2ccccc2)c1S(N)(=O)=O.
What is the InChIKey of 2-butyl-4-phenyl-3-sulfamoylbenzoic acid?
The InChIKey is ZZGDCTFQJGRTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-2-3-9-14-15(17(19)20)11-10-13(16(14)23(18,21)22)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3,(H,19,20)(H2,18,21,22).
What are the key properties of 2-butyl-4-phenyl-3-sulfamoylbenzoic acid?
2-butyl-4-phenyl-3-sulfamoylbenzoic acid has a molecular weight of 333.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-phenyl-3-sulfamoylbenzoic acid is sourced from PubChem (CID 174756984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).