2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid

C15H23NO4S — CID 115324996

IUPAC2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid
SMILESCC(C)CCCCNS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H23NO4S/c1-12(2)5-3-4-10-16-21(19,20)14-8-6-13(7-9-14)11-15(17)18/h6-9,12,16H,3-5,10-11H2,1-2H3,(H,17,18)
InChIKeyRYOUYUVAYCMSFI-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.42
Rot. Bonds9

About 2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid

2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid (PubChem CID 115324996) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid
PubChem CID115324996
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid
SMILESCC(C)CCCCNS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H23NO4S/c1-12(2)5-3-4-10-16-21(19,20)14-8-6-13(7-9-14)11-15(17)18/h6-9,12,16H,3-5,10-11H2,1-2H3,(H,17,18)
InChIKeyRYOUYUVAYCMSFI-UHFFFAOYSA-N
XLogP2.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(5-methylhexylsulfamoyl)phenyl]acetic 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-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid
CID 106155951
4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide
CID 107818586
2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid
CID 43440376
4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide
CID 63003905
2-[4-(2,3-dimethylbutylsulfamoyl)phenyl]acetic acid
CID 64568245
2-[4-[(3-methoxy-3-oxopropyl)sulfamoyl]phenyl]acetic acid
CID 43665896
2-[4-(2-methylbutylsulfamoyl)phenyl]acetic acid
CID 62694334
2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid
CID 115325025
2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid
CID 83116835
4-chloro-N-(4-methylpentyl)benzenesulfonamide
CID 3318500
2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid
CID 62668415
2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid
CID 61245697

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid (CID 115324996) is 2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid is CC(C)CCCCNS(=O)(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid?
The InChIKey is RYOUYUVAYCMSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-12(2)5-3-4-10-16-21(19,20)14-8-6-13(7-9-14)11-15(17)18/h6-9,12,16H,3-5,10-11H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid?
2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid has a molecular weight of 313.42 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid is sourced from PubChem (CID 115324996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).