2-(benzenesulfonamido)-5-(2-methylbutyl)benzoic acid

C18H21NO4S — CID 10337751

IUPAC2-(benzenesulfonamido)-5-(2-methylbutyl)benzoic acid
SMILESCCC(C)Cc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C18H21NO4S/c1-3-13(2)11-14-9-10-17(16(12-14)18(20)21)19-24(22,23)15-7-5-4-6-8-15/h4-10,12-13,19H,3,11H2,1-2H3,(H,20,21)
InChIKeyDJYKTURYRLSTTM-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.77
Rot. Bonds7

About 2-(benzenesulfonamido)-5-(2-methylbutyl)benzoic acid

2-(benzenesulfonamido)-5-(2-methylbutyl)benzoic acid (PubChem CID 10337751) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-5-(2-methylbutyl)benzoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-5-(2-methylbutyl)benzoic acid
PubChem CID10337751
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name2-(benzenesulfonamido)-5-(2-methylbutyl)benzoic acid
SMILESCCC(C)Cc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C18H21NO4S/c1-3-13(2)11-14-9-10-17(16(12-14)18(20)21)19-24(22,23)15-7-5-4-6-8-15/h4-10,12-13,19H,3,11H2,1-2H3,(H,20,21)
InChIKeyDJYKTURYRLSTTM-UHFFFAOYSA-N
XLogP3.77
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)sulfonylamino]-5-ethylbenzoic acid
CID 11724797
2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114828
2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid
CID 46325343
5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46325342
2-(benzenesulfonamido)-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 100620253
2-(naphthalen-2-ylsulfonylamino)-5-(4-propylphenyl)benzoic acid
CID 122622825
(2S)-2-(benzenesulfonamido)-N-[(2R)-butan-2-yl]propanamide
CID 41330742
5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057807
2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid
CID 45274237
2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid
CID 122178580
5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid
CID 99984205
[2-(benzenesulfonamido)phenyl] propanoate
CID 68830136

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-5-(2-methylbutyl)benzoic acid?
The IUPAC name of 2-(benzenesulfonamido)-5-(2-methylbutyl)benzoic acid (CID 10337751) is 2-(benzenesulfonamido)-5-(2-methylbutyl)benzoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-5-(2-methylbutyl)benzoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-5-(2-methylbutyl)benzoic acid is CCC(C)Cc1ccc(NS(=O)(=O)c2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 2-(benzenesulfonamido)-5-(2-methylbutyl)benzoic acid?
The InChIKey is DJYKTURYRLSTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-3-13(2)11-14-9-10-17(16(12-14)18(20)21)19-24(22,23)15-7-5-4-6-8-15/h4-10,12-13,19H,3,11H2,1-2H3,(H,20,21).
What are the key properties of 2-(benzenesulfonamido)-5-(2-methylbutyl)benzoic acid?
2-(benzenesulfonamido)-5-(2-methylbutyl)benzoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-5-(2-methylbutyl)benzoic acid is sourced from PubChem (CID 10337751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).