6-[(4-methylphenyl)sulfonylamino]-6-oxo-4-phenylhexanoic acid

C19H21NO5S — CID 177217694

IUPAC6-[(4-methylphenyl)sulfonylamino]-6-oxo-4-phenylhexanoic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)CC(CCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C19H21NO5S/c1-14-7-10-17(11-8-14)26(24,25)20-18(21)13-16(9-12-19(22)23)15-5-3-2-4-6-15/h2-8,10-11,16H,9,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyPDGBCRJAPUQPAF-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.84
Rot. Bonds8

About 6-[(4-methylphenyl)sulfonylamino]-6-oxo-4-phenylhexanoic acid

6-[(4-methylphenyl)sulfonylamino]-6-oxo-4-phenylhexanoic acid (PubChem CID 177217694) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 6-[(4-methylphenyl)sulfonylamino]-6-oxo-4-phenylhexanoic acid.

Molecular Properties

Compound Name6-[(4-methylphenyl)sulfonylamino]-6-oxo-4-phenylhexanoic acid
PubChem CID177217694
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name6-[(4-methylphenyl)sulfonylamino]-6-oxo-4-phenylhexanoic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)CC(CCC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C19H21NO5S/c1-14-7-10-17(11-8-14)26(24,25)20-18(21)13-16(9-12-19(22)23)15-5-3-2-4-6-15/h2-8,10-11,16H,9,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyPDGBCRJAPUQPAF-UHFFFAOYSA-N
XLogP2.84
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(4-methylphenyl)sulfonylamino]-6-oxo-4-phenylhexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)sulfonylamino]-6-oxo-4-phenylhexanoic acid?
The IUPAC name of 6-[(4-methylphenyl)sulfonylamino]-6-oxo-4-phenylhexanoic acid (CID 177217694) is 6-[(4-methylphenyl)sulfonylamino]-6-oxo-4-phenylhexanoic acid.
What is the SMILES notation for 6-[(4-methylphenyl)sulfonylamino]-6-oxo-4-phenylhexanoic acid?
The canonical SMILES for 6-[(4-methylphenyl)sulfonylamino]-6-oxo-4-phenylhexanoic acid is Cc1ccc(S(=O)(=O)NC(=O)CC(CCC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 6-[(4-methylphenyl)sulfonylamino]-6-oxo-4-phenylhexanoic acid?
The InChIKey is PDGBCRJAPUQPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-14-7-10-17(11-8-14)26(24,25)20-18(21)13-16(9-12-19(22)23)15-5-3-2-4-6-15/h2-8,10-11,16H,9,12-13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 6-[(4-methylphenyl)sulfonylamino]-6-oxo-4-phenylhexanoic acid?
6-[(4-methylphenyl)sulfonylamino]-6-oxo-4-phenylhexanoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylphenyl)sulfonylamino]-6-oxo-4-phenylhexanoic acid is sourced from PubChem (CID 177217694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).