2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid

C16H26N2O4S — CID 99986187

IUPAC2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid
SMILESCCCCCNS(=O)(=O)c1ccc(NCC(C)C)c(C(=O)O)c1
InChIInChI=1S/C16H26N2O4S/c1-4-5-6-9-18-23(21,22)13-7-8-15(17-11-12(2)3)14(10-13)16(19)20/h7-8,10,12,17-18H,4-6,9,11H2,1-3H3,(H,19,20)
InChIKeyJVKDGXZQEFQQSW-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.92
Rot. Bonds10

About 2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid

2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid (PubChem CID 99986187) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is 2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid
PubChem CID99986187
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Name2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid
SMILESCCCCCNS(=O)(=O)c1ccc(NCC(C)C)c(C(=O)O)c1
InChIInChI=1S/C16H26N2O4S/c1-4-5-6-9-18-23(21,22)13-7-8-15(17-11-12(2)3)14(10-13)16(19)20/h7-8,10,12,17-18H,4-6,9,11H2,1-3H3,(H,19,20)
InChIKeyJVKDGXZQEFQQSW-UHFFFAOYSA-N
XLogP2.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.92
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-(3-hydroxypropylsulfamoyl)-2-(pentylamino)benzoic acid
CID 99983760
2-(pentan-2-ylamino)-5-(pentylsulfamoyl)benzoic acid
CID 132653822
5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid
CID 99981853
2-[[(2R)-1-methoxypropan-2-yl]amino]-5-(pentylsulfamoyl)benzoic acid
CID 99986315
2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99983490
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311
2-(3-ethoxypropylamino)-5-(2-methylpropylsulfamoyl)benzoic acid
CID 99982109
2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid
CID 99988211
2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981727
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
2-[[(2S)-butan-2-yl]amino]-5-(propylsulfamoyl)benzoic acid
CID 99981585

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid?
The IUPAC name of 2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid (CID 99986187) is 2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid?
The canonical SMILES for 2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid is CCCCCNS(=O)(=O)c1ccc(NCC(C)C)c(C(=O)O)c1.
What is the InChIKey of 2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid?
The InChIKey is JVKDGXZQEFQQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-4-5-6-9-18-23(21,22)13-7-8-15(17-11-12(2)3)14(10-13)16(19)20/h7-8,10,12,17-18H,4-6,9,11H2,1-3H3,(H,19,20).
What are the key properties of 2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid?
2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid has a molecular weight of 342.46 g/mol, XLogP of 2.92, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylamino)-5-(pentylsulfamoyl)benzoic acid is sourced from PubChem (CID 99986187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).