2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid

C14H20N2O4S — CID 99982792

IUPAC2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid
SMILESCCCCNc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-2-3-8-15-13-7-6-11(9-12(13)14(17)18)21(19,20)16-10-4-5-10/h6-7,9-10,15-16H,2-5,8H2,1H3,(H,17,18)
InChIKeyZFTJYZHETGBRHR-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.04
Rot. Bonds8

About 2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid

2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid (PubChem CID 99982792) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid
PubChem CID99982792
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid
SMILESCCCCNc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-2-3-8-15-13-7-6-11(9-12(13)14(17)18)21(19,20)16-10-4-5-10/h6-7,9-10,15-16H,2-5,8H2,1H3,(H,17,18)
InChIKeyZFTJYZHETGBRHR-UHFFFAOYSA-N
XLogP2.04
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.04
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-(cyclopentylsulfamoyl)-2-(2-hydroxyethylamino)benzoic acid
CID 99982970
5-(cyclohexylsulfamoyl)-2-(3-propan-2-yloxypropylamino)benzoic acid
CID 99983180
2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99983490
2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981727
5-[[(2R)-butan-2-yl]sulfamoyl]-2-(butylamino)benzoic acid
CID 99982166
5-(cycloheptylsulfamoyl)-2-(2-methylpropylamino)benzoic acid
CID 99983217
5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid
CID 99983262
5-(3-hydroxypropylsulfamoyl)-2-(pentylamino)benzoic acid
CID 99983760
5-(cyclopropylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99982875
2-chloro-5-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43082280
2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid
CID 99986187
2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid
CID 99982109

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid?
The IUPAC name of 2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid (CID 99982792) is 2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid?
The canonical SMILES for 2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid is CCCCNc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)O.
What is the InChIKey of 2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid?
The InChIKey is ZFTJYZHETGBRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-2-3-8-15-13-7-6-11(9-12(13)14(17)18)21(19,20)16-10-4-5-10/h6-7,9-10,15-16H,2-5,8H2,1H3,(H,17,18).
What are the key properties of 2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid?
2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid has a molecular weight of 312.39 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-5-(cyclopropylsulfamoyl)benzoic acid is sourced from PubChem (CID 99982792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).