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

C20H20FNO5S — CID 14071518

IUPAC4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C20H20FNO5S/c1-12(8-19(23)24)20(25)14-3-2-13-10-17(11-15(13)9-14)22-28(26,27)18-6-4-16(21)5-7-18/h2-7,9,12,17,22H,8,10-11H2,1H3,(H,23,24)
InChIKeyNJVFCQAKTDNRDV-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.56
Rot. Bonds7

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

4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-4-oxobutanoic acid (PubChem CID 14071518) has the molecular formula C20H20FNO5S and a molecular weight of 405.45 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-4-oxobutanoic acid
PubChem CID14071518
Molecular FormulaC20H20FNO5S
Molecular Weight405.45 g/mol
Exact Mass405.10
IUPAC Name4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C20H20FNO5S/c1-12(8-19(23)24)20(25)14-3-2-13-10-17(11-15(13)9-14)22-28(26,27)18-6-4-16(21)5-7-18/h2-7,9,12,17,22H,8,10-11H2,1H3,(H,23,24)
InChIKeyNJVFCQAKTDNRDV-UHFFFAOYSA-N
XLogP2.56
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-4-oxobutanoic acid with MolForge

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Related Compounds

1H-Indene-5-butanoic acid, 2,3-dihydro-2-(((4-chlorophenyl)sulfonyl)amino)-gamma-oxo-
CID 3087365
1H-Indene-5-butanoic acid, 2,3-dihydro-2-(((4-methylphenyl)sulfonyl)amino)-gamma-oxo-
CID 3087366
4-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid
CID 14071512
2-[2-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid
CID 14071536
Ethyl 4-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoate
CID 13826079
4-[4-[2-[(4-Fluorophenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid
CID 13826080
4-Oxo-4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoic acid
CID 13826084
Methyl 4-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoate
CID 13850733
4-[4-[2-[[4-(2-Fluorophenyl)phenyl]sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid
CID 13850741
Methyl 4-(2-p-fluorobenzenesulphonamido-indan-5-yl)-4-oxobutyrate
CID 14071509
4-(2-p-Fluorobenzenesulphonamido-indan-5-yl)-4-oxobutyric acid
CID 14071510
2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid
CID 14071542

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-4-oxobutanoic acid (CID 14071518) is 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)C(=O)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(F)cc1)C2.
What is the InChIKey of 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-4-oxobutanoic acid?
The InChIKey is NJVFCQAKTDNRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO5S/c1-12(8-19(23)24)20(25)14-3-2-13-10-17(11-15(13)9-14)22-28(26,27)18-6-4-16(21)5-7-18/h2-7,9,12,17,22H,8,10-11H2,1H3,(H,23,24).
What are the key properties of 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-4-oxobutanoic acid?
4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-4-oxobutanoic acid has a molecular weight of 405.45 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 14071518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).