5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid

C19H24N2O4S — CID 50766772

IUPAC5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid
SMILESCCCCN(CC)c1ccc(NS(=O)(=O)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C19H24N2O4S/c1-3-5-13-21(4-2)18-12-11-15(14-17(18)19(22)23)20-26(24,25)16-9-7-6-8-10-16/h6-12,14,20H,3-5,13H2,1-2H3,(H,22,23)
InChIKeyIOMORKVSVSUFBG-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.81
Rot. Bonds9

About 5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid

5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid (PubChem CID 50766772) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid.

Molecular Properties

Compound Name5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid
PubChem CID50766772
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid
SMILESCCCCN(CC)c1ccc(NS(=O)(=O)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C19H24N2O4S/c1-3-5-13-21(4-2)18-12-11-15(14-17(18)19(22)23)20-26(24,25)16-9-7-6-8-10-16/h6-12,14,20H,3-5,13H2,1-2H3,(H,22,23)
InChIKeyIOMORKVSVSUFBG-UHFFFAOYSA-N
XLogP3.81
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 50766736
2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055281
5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid
CID 50766523
2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055369
2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055361
2-[butyl(ethyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807321
2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055120
2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054998
2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054939
5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055131
2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid
CID 50766424
2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055375

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid?
The IUPAC name of 5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid (CID 50766772) is 5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid.
What is the SMILES notation for 5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid?
The canonical SMILES for 5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid is CCCCN(CC)c1ccc(NS(=O)(=O)c2ccccc2)cc1C(=O)O.
What is the InChIKey of 5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid?
The InChIKey is IOMORKVSVSUFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-3-5-13-21(4-2)18-12-11-15(14-17(18)19(22)23)20-26(24,25)16-9-7-6-8-10-16/h6-12,14,20H,3-5,13H2,1-2H3,(H,22,23).
What are the key properties of 5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid?
5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid has a molecular weight of 376.48 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid is sourced from PubChem (CID 50766772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).