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

C20H21NO5S — CID 3087366

IUPAC4-[2-[(2-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid
SMILESCc1ccccc1S(=O)(=O)NC1Cc2ccc(C(=O)CCC(=O)O)cc2C1
InChIInChI=1S/C20H21NO5S/c1-13-4-2-3-5-19(13)27(25,26)21-17-11-14-6-7-15(10-16(14)12-17)18(22)8-9-20(23)24/h2-7,10,17,21H,8-9,11-12H2,1H3,(H,23,24)
InChIKeyMFJJKVJKVBKULO-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.49
Rot. Bonds7

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

4-[2-[(2-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid (PubChem CID 3087366) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-[2-[(2-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[(2-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid
PubChem CID3087366
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name4-[2-[(2-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid
SMILESCc1ccccc1S(=O)(=O)NC1Cc2ccc(C(=O)CCC(=O)O)cc2C1
InChIInChI=1S/C20H21NO5S/c1-13-4-2-3-5-19(13)27(25,26)21-17-11-14-6-7-15(10-16(14)12-17)18(22)8-9-20(23)24/h2-7,10,17,21H,8-9,11-12H2,1H3,(H,23,24)
InChIKeyMFJJKVJKVBKULO-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

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Related Compounds

1H-Indene-5-butanoic acid, 2,3-dihydro-2-(((4-chlorophenyl)sulfonyl)amino)-gamma-oxo-
CID 3087365
6-(9,10-Dioxo-9,10-dihydroanthracene-1-sulfonamido)hexanoic acid
CID 7179208
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
4-[4-[2-[(4-Fluorophenyl)sulfonylamino]ethyl]phenyl]-4-oxobutanoic acid
CID 13826080
Methyl 4-(2-p-fluorobenzenesulphonamido-indan-5-yl)-4-oxobutyrate
CID 14071509
4-(2-p-Fluorobenzenesulphonamido-indan-5-yl)-4-oxobutyric acid
CID 14071510
4-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-4-oxobutanoic acid
CID 14071518
2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid
CID 14071542
[2-(Phenylsulfonylaminomethyl)indan-5-yl]acetic acid
CID 15290037
2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25024278
3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 25024875

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[(2-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid (CID 3087366) is 4-[2-[(2-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[(2-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[(2-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid is Cc1ccccc1S(=O)(=O)NC1Cc2ccc(C(=O)CCC(=O)O)cc2C1.
What is the InChIKey of 4-[2-[(2-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid?
The InChIKey is MFJJKVJKVBKULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-13-4-2-3-5-19(13)27(25,26)21-17-11-14-6-7-15(10-16(14)12-17)18(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-[(2-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid?
4-[2-[(2-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-[(2-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3087366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).