[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate

C19H19NO5S — CID 18081812

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C19H19NO5S/c1-26(23,24)17-7-3-6-15(11-17)19(22)25-12-18(21)20-16-9-8-13-4-2-5-14(13)10-16/h3,6-11H,2,4-5,12H2,1H3,(H,20,21)
InChIKeyXUYOWITYCWYBDV-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.37
Rot. Bonds5

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate (PubChem CID 18081812) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
PubChem CID18081812
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C19H19NO5S/c1-26(23,24)17-7-3-6-15(11-17)19(22)25-12-18(21)20-16-9-8-13-4-2-5-14(13)10-16/h3,6-11H,2,4-5,12H2,1H3,(H,20,21)
InChIKeyXUYOWITYCWYBDV-UHFFFAOYSA-N
XLogP2.37
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732442
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7536863
[2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528834
[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
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[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate
CID 18276004
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 2640652
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775505
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413832
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968232
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2640532
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8876083
[2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528542

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate (CID 18081812) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate is CS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)c1.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The InChIKey is XUYOWITYCWYBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-26(23,24)17-7-3-6-15(11-17)19(22)25-12-18(21)20-16-9-8-13-4-2-5-14(13)10-16/h3,6-11H,2,4-5,12H2,1H3,(H,20,21).
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate has a molecular weight of 373.43 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 18081812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).