4-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid

C20H21NO5S — CID 14071512

IUPAC4-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid
SMILESCc1ccc(S(=O)(=O)NC2Cc3ccc(C(=O)CCC(=O)O)cc3C2)cc1
InChIInChI=1S/C20H21NO5S/c1-13-2-6-18(7-3-13)27(25,26)21-17-11-14-4-5-15(10-16(14)12-17)19(22)8-9-20(23)24/h2-7,10,17,21H,8-9,11-12H2,1H3,(H,23,24)
InChIKeyWBKMKHCQYJHSDN-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.49
Rot. Bonds7

About 4-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid

4-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid (PubChem CID 14071512) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid
PubChem CID14071512
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name4-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid
SMILESCc1ccc(S(=O)(=O)NC2Cc3ccc(C(=O)CCC(=O)O)cc3C2)cc1
InChIInChI=1S/C20H21NO5S/c1-13-2-6-18(7-3-13)27(25,26)21-17-11-14-4-5-15(10-16(14)12-17)19(22)8-9-20(23)24/h2-7,10,17,21H,8-9,11-12H2,1H3,(H,23,24)
InChIKeyWBKMKHCQYJHSDN-UHFFFAOYSA-N
XLogP2.49
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic 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 4-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid (CID 14071512) is 4-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid is Cc1ccc(S(=O)(=O)NC2Cc3ccc(C(=O)CCC(=O)O)cc3C2)cc1.
What is the InChIKey of 4-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid?
The InChIKey is WBKMKHCQYJHSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-13-2-6-18(7-3-13)27(25,26)21-17-11-14-4-5-15(10-16(14)12-17)19(22)8-9-20(23)24/h2-7,10,17,21H,8-9,11-12H2,1H3,(H,23,24).
What are the key properties of 4-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid?
4-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid has a molecular weight of 387.46 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 14071512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).