2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid

C14H22N2O4S — CID 99981727

IUPAC2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
SMILESCCCCNc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-4-5-8-15-13-7-6-11(9-12(13)14(17)18)21(19,20)16-10(2)3/h6-7,9-10,15-16H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyJGNVUSKKQZOQIT-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.28
Rot. Bonds8

About 2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid

2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid (PubChem CID 99981727) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
PubChem CID99981727
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
SMILESCCCCNc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-4-5-8-15-13-7-6-11(9-12(13)14(17)18)21(19,20)16-10(2)3/h6-7,9-10,15-16H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyJGNVUSKKQZOQIT-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

5-[[(2R)-butan-2-yl]sulfamoyl]-2-(butylamino)benzoic acid
CID 99982166
2-(3-ethoxypropylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981822
2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99983490
2-(2-hydroxyethylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651451
5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid
CID 99982395
2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid
CID 99982792
5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid
CID 99981853
5-(3-hydroxypropylsulfamoyl)-2-(pentylamino)benzoic acid
CID 99983760
2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid
CID 99986187
2-(3-ethoxypropylamino)-5-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzoic acid
CID 99987044
2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132659954
2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132652397

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid (CID 99981727) is 2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid is CCCCNc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)O.
What is the InChIKey of 2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid?
The InChIKey is JGNVUSKKQZOQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-5-8-15-13-7-6-11(9-12(13)14(17)18)21(19,20)16-10(2)3/h6-7,9-10,15-16H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of 2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid?
2-(butylamino)-5-(propan-2-ylsulfamoyl)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 2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 99981727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).