5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid

C14H22N2O4S — CID 99981853

IUPAC5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid
SMILESCCCCNS(=O)(=O)c1ccc(NC(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H22N2O4S/c1-4-5-8-15-21(19,20)11-6-7-13(16-10(2)3)12(9-11)14(17)18/h6-7,9-10,15-16H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyPJOQCEHYHQJGOS-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.28
Rot. Bonds8

About 5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid

5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid (PubChem CID 99981853) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid
PubChem CID99981853
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid
SMILESCCCCNS(=O)(=O)c1ccc(NC(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H22N2O4S/c1-4-5-8-15-21(19,20)11-6-7-13(16-10(2)3)12(9-11)14(17)18/h6-7,9-10,15-16H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyPJOQCEHYHQJGOS-UHFFFAOYSA-N
XLogP2.28
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid
CID 132653822
2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid
CID 99981585
2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid
CID 99986315
2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid
CID 99986187
2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981727
2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99983490
5-(3-hydroxypropylsulfamoyl)-2-(pentylamino)benzoic acid
CID 99983760
5-[[(2R)-butan-2-yl]sulfamoyl]-2-(butylamino)benzoic acid
CID 99982166
2-[[(2R)-butan-2-yl]amino]-5-(2-methylpropylsulfamoyl)benzoic acid
CID 99982018
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311
2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid
CID 99988211
5-(benzylsulfamoyl)-2-[[(2S)-pentan-2-yl]amino]benzoic acid
CID 99984343

Frequently Asked Questions

What is the IUPAC name of 5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid?
The IUPAC name of 5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid (CID 99981853) is 5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid.
What is the SMILES notation for 5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid?
The canonical SMILES for 5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid is CCCCNS(=O)(=O)c1ccc(NC(C)C)c(C(=O)O)c1.
What is the InChIKey of 5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid?
The InChIKey is PJOQCEHYHQJGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-5-8-15-21(19,20)11-6-7-13(16-10(2)3)12(9-11)14(17)18/h6-7,9-10,15-16H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of 5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid?
5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid has a molecular weight of 314.41 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid is sourced from PubChem (CID 99981853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).