4-(heptan-2-ylsulfamoyl)benzoic acid

C14H21NO4S — CID 43420676

IUPAC4-(heptan-2-ylsulfamoyl)benzoic acid
SMILESCCCCCC(C)NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO4S/c1-3-4-5-6-11(2)15-20(18,19)13-9-7-12(8-10-13)14(16)17/h7-11,15H,3-6H2,1-2H3,(H,16,17)
InChIKeyGAGHEYVPRWVXOG-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.63
Rot. Bonds8

About 4-(heptan-2-ylsulfamoyl)benzoic acid

4-(heptan-2-ylsulfamoyl)benzoic acid (PubChem CID 43420676) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 4-(heptan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(heptan-2-ylsulfamoyl)benzoic acid
PubChem CID43420676
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name4-(heptan-2-ylsulfamoyl)benzoic acid
SMILESCCCCCC(C)NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO4S/c1-3-4-5-6-11(2)15-20(18,19)13-9-7-12(8-10-13)14(16)17/h7-11,15H,3-6H2,1-2H3,(H,16,17)
InChIKeyGAGHEYVPRWVXOG-UHFFFAOYSA-N
XLogP2.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(pentan-2-ylsulfamoyl)benzoic acid
CID 18073108
3-(heptan-2-ylsulfamoyl)benzoic acid
CID 43398472
4-amino-N-octan-2-ylbenzenesulfonamide
CID 61476612
4-(aminomethyl)-N-octan-2-ylbenzenesulfonamide
CID 61476963
4-bromo-N-hexan-2-ylbenzenesulfonamide
CID 55050164
5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 62199105
4-(heptan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
CID 43421839
4-(ethylaminomethyl)-N-hexan-2-ylbenzenesulfonamide
CID 62199697
N-[(2R)-5-hydroxypentan-2-yl]benzenesulfonamide
CID 97051720
4-(ethylamino)-N-hexan-2-ylbenzenesulfonamide
CID 62200099
4-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 21307132
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168

Frequently Asked Questions

What is the IUPAC name of 4-(heptan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 4-(heptan-2-ylsulfamoyl)benzoic acid (CID 43420676) is 4-(heptan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(heptan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(heptan-2-ylsulfamoyl)benzoic acid is CCCCCC(C)NS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(heptan-2-ylsulfamoyl)benzoic acid?
The InChIKey is GAGHEYVPRWVXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-3-4-5-6-11(2)15-20(18,19)13-9-7-12(8-10-13)14(16)17/h7-11,15H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 4-(heptan-2-ylsulfamoyl)benzoic acid?
4-(heptan-2-ylsulfamoyl)benzoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(heptan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 43420676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).