3-[butyl(phenyl)sulfamoyl]benzoic acid

C17H19NO4S — CID 2329095

IUPAC3-[butyl(phenyl)sulfamoyl]benzoic acid
SMILESCCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H19NO4S/c1-2-3-12-18(15-9-5-4-6-10-15)23(21,22)16-11-7-8-14(13-16)17(19)20/h4-11,13H,2-3,12H2,1H3,(H,19,20)
InChIKeyHHHJPNINPDQBJZ-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.38
Rot. Bonds7

About 3-[butyl(phenyl)sulfamoyl]benzoic acid

3-[butyl(phenyl)sulfamoyl]benzoic acid (PubChem CID 2329095) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-[butyl(phenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[butyl(phenyl)sulfamoyl]benzoic acid
PubChem CID2329095
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name3-[butyl(phenyl)sulfamoyl]benzoic acid
SMILESCCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C17H19NO4S/c1-2-3-12-18(15-9-5-4-6-10-15)23(21,22)16-11-7-8-14(13-16)17(19)20/h4-11,13H,2-3,12H2,1H3,(H,19,20)
InChIKeyHHHJPNINPDQBJZ-UHFFFAOYSA-N
XLogP3.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(N,4-dimethylphenylsulfonamido)benzoic acid
CID 258011
5-(Piperidine-1-sulfonyl)-2-(pyrrolidin-1-yl)benzoic acid
CID 2565885
3-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2315499
3-[Benzyl(4-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2357151
3-(Allyl-Phenyl-Sulfamoyl)-Benzoic Acid
CID 2386003
3-[Benzyl(phenyl)sulfamoyl]benzoic acid
CID 2389222
3-[Benzyl(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid
CID 3688235
4-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2318939
4-(1,1-Dioxo-1-Lambda-6,2-Thiazinan-2-Yl)Benzoic Acid
CID 845149
Benzoic acid, 2-(ethylamino)-5-sulfo-
CID 67063
2-(3,5-Dimethylpiperidino)-5-[(phenylsulfonyl)amino]benzoic acid
CID 2804709
4-(dibenzylsulfamoyl)benzoic Acid
CID 4552362

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(phenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[butyl(phenyl)sulfamoyl]benzoic acid (CID 2329095) is 3-[butyl(phenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[butyl(phenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[butyl(phenyl)sulfamoyl]benzoic acid is CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[butyl(phenyl)sulfamoyl]benzoic acid?
The InChIKey is HHHJPNINPDQBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-2-3-12-18(15-9-5-4-6-10-15)23(21,22)16-11-7-8-14(13-16)17(19)20/h4-11,13H,2-3,12H2,1H3,(H,19,20).
What are the key properties of 3-[butyl(phenyl)sulfamoyl]benzoic acid?
3-[butyl(phenyl)sulfamoyl]benzoic acid has a molecular weight of 333.41 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(phenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 2329095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).