5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid

C14H21NO5S — CID 106155990

IUPAC5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NCCCC(C)CO)cc1C(=O)O
InChIInChI=1S/C14H21NO5S/c1-10(9-16)4-3-7-15-21(19,20)12-6-5-11(2)13(8-12)14(17)18/h5-6,8,10,15-16H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyBAZIXXQBWIEFMN-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.38
Rot. Bonds8

About 5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid

5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 106155990) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid
PubChem CID106155990
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NCCCC(C)CO)cc1C(=O)O
InChIInChI=1S/C14H21NO5S/c1-10(9-16)4-3-7-15-21(19,20)12-6-5-11(2)13(8-12)14(17)18/h5-6,8,10,15-16H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyBAZIXXQBWIEFMN-UHFFFAOYSA-N
XLogP1.38
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic 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

2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
CID 61019508
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311
5-[3-(ethylamino)propylsulfamoyl]-2-methylbenzoic acid
CID 61403539
2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid
CID 106155951
2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744951
5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 83177838
5-[(3-amino-3-oxopropyl)sulfamoyl]-2-methylbenzoic acid
CID 43553454
3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide
CID 106152997
5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid
CID 60748903
5-(2-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 102695710
5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 62199105
5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid
CID 113491967

Frequently Asked Questions

What is the IUPAC name of 5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid (CID 106155990) is 5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid is Cc1ccc(S(=O)(=O)NCCCC(C)CO)cc1C(=O)O.
What is the InChIKey of 5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is BAZIXXQBWIEFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10(9-16)4-3-7-15-21(19,20)12-6-5-11(2)13(8-12)14(17)18/h5-6,8,10,15-16H,3-4,7,9H2,1-2H3,(H,17,18).
What are the key properties of 5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid?
5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 106155990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).