2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid

C17H28N2O4S — CID 132653822

IUPAC2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid
SMILESCCCCCNS(=O)(=O)c1ccc(NC(C)CCC)c(C(=O)O)c1
InChIInChI=1S/C17H28N2O4S/c1-4-6-7-11-18-24(22,23)14-9-10-16(15(12-14)17(20)21)19-13(3)8-5-2/h9-10,12-13,18-19H,4-8,11H2,1-3H3,(H,20,21)
InChIKeyQXASHTUBSVMVIF-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.45
Rot. Bonds11

About 2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid

2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid (PubChem CID 132653822) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid
PubChem CID132653822
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Name2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid
SMILESCCCCCNS(=O)(=O)c1ccc(NC(C)CCC)c(C(=O)O)c1
InChIInChI=1S/C17H28N2O4S/c1-4-6-7-11-18-24(22,23)14-9-10-16(15(12-14)17(20)21)19-13(3)8-5-2/h9-10,12-13,18-19H,4-8,11H2,1-3H3,(H,20,21)
InChIKeyQXASHTUBSVMVIF-UHFFFAOYSA-N
XLogP3.45
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid
CID 99981853
2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid
CID 99986315
2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid
CID 99981585
5-(benzylsulfamoyl)-2-[[(2S)-pentan-2-yl]amino]benzoic acid
CID 99984343
2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid
CID 99986187
2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132652397
2-[[(2R)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293867
2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293868
5-(3-hydroxypropylsulfamoyl)-2-(pentylamino)benzoic acid
CID 99983760
5-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]-2-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99987086
2-[[(2R)-butan-2-yl]amino]-5-(2-methylpropylsulfamoyl)benzoic acid
CID 99982018
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311

Frequently Asked Questions

What is the IUPAC name of 2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid?
The IUPAC name of 2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid (CID 132653822) is 2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid?
The canonical SMILES for 2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid is CCCCCNS(=O)(=O)c1ccc(NC(C)CCC)c(C(=O)O)c1.
What is the InChIKey of 2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid?
The InChIKey is QXASHTUBSVMVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-4-6-7-11-18-24(22,23)14-9-10-16(15(12-14)17(20)21)19-13(3)8-5-2/h9-10,12-13,18-19H,4-8,11H2,1-3H3,(H,20,21).
What are the key properties of 2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid?
2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid has a molecular weight of 356.49 g/mol, XLogP of 3.45, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid is sourced from PubChem (CID 132653822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).