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

C19H18ClNO5S — CID 3087365

IUPAC4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C19H18ClNO5S/c20-15-3-5-17(6-4-15)27(25,26)21-16-10-12-1-2-13(9-14(12)11-16)18(22)7-8-19(23)24/h1-6,9,16,21H,7-8,10-11H2,(H,23,24)
InChIKeyAKHYZOCADBIWJR-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.83
Rot. Bonds7

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

4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid (PubChem CID 3087365) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid
PubChem CID3087365
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Name4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C19H18ClNO5S/c20-15-3-5-17(6-4-15)27(25,26)21-16-10-12-1-2-13(9-14(12)11-16)18(22)7-8-19(23)24/h1-6,9,16,21H,7-8,10-11H2,(H,23,24)
InChIKeyAKHYZOCADBIWJR-UHFFFAOYSA-N
XLogP2.83
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetyl]amino]propanoic acid
CID 14883964
sodium;2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetic acid;hydride
CID 173388664
3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid
CID 15078407
4-chloro-N-[5-(pyridine-3-carbonyl)-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide
CID 10364382
3-[acetyl-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]propanoate
CID 19776949
4-[4-chloro-3-(cyclohexylsulfamoyl)phenyl]-4-oxobutanoic acid
CID 23329158
4-[4-chloro-3-(cycloheptylsulfamoyl)phenyl]-4-oxobutanoic acid
CID 69468983
sodium 3-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoate
CID 23685652
2-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]acetic acid
CID 14071542
sodium 4-[[2-[[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]acetyl]amino]butanoate
CID 23712405
5-[4-[(4-chlorophenyl)sulfonylamino]piperidin-1-yl]-5-oxopentanoic acid
CID 139613468
3-[7-[(4-chlorophenyl)sulfonylamino]-4-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
CID 18614869

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid (CID 3087365) is 4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of 4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid?
The InChIKey is AKHYZOCADBIWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c20-15-3-5-17(6-4-15)27(25,26)21-16-10-12-1-2-13(9-14(12)11-16)18(22)7-8-19(23)24/h1-6,9,16,21H,7-8,10-11H2,(H,23,24).
What are the key properties of 4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid?
4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid has a molecular weight of 407.88 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3087365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).