[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C22H22ClNO5S — CID 16522118

IUPAC[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H22ClNO5S/c23-19-9-8-18(13-21(19)30(27,28)24-10-1-2-11-24)22(26)29-14-20(25)17-7-6-15-4-3-5-16(15)12-17/h6-9,12-13H,1-5,10-11,14H2
InChIKeyOKFFMHKZLQOAEQ-UHFFFAOYSA-N
MW447.94 g/mol
LogP3.65
Rot. Bonds6

About [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 16522118) has the molecular formula C22H22ClNO5S and a molecular weight of 447.94 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID16522118
Molecular FormulaC22H22ClNO5S
Molecular Weight447.94 g/mol
Exact Mass447.09
IUPAC Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H22ClNO5S/c23-19-9-8-18(13-21(19)30(27,28)24-10-1-2-11-24)22(26)29-14-20(25)17-7-6-15-4-3-5-16(15)12-17/h6-9,12-13H,1-5,10-11,14H2
InChIKeyOKFFMHKZLQOAEQ-UHFFFAOYSA-N
XLogP3.65
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 16522118) is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is OKFFMHKZLQOAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5S/c23-19-9-8-18(13-21(19)30(27,28)24-10-1-2-11-24)22(26)29-14-20(25)17-7-6-15-4-3-5-16(15)12-17/h6-9,12-13H,1-5,10-11,14H2.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 447.94 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16522118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).