[2-(3-chlorophenyl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C19H17Cl2NO6S — CID 5258333

IUPAC[2-(3-chlorophenyl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1
InChIInChI=1S/C19H17Cl2NO6S/c20-13-4-6-16(7-5-13)29(26,27)22-10-15(23)9-17(22)19(25)28-11-18(24)12-2-1-3-14(21)8-12/h1-8,15,17,23H,9-11H2
InChIKeySFDSGBWVDDDJEM-UHFFFAOYSA-N
MW458.32 g/mol
LogP2.54
Rot. Bonds6

About [2-(3-chlorophenyl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[2-(3-chlorophenyl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 5258333) has the molecular formula C19H17Cl2NO6S and a molecular weight of 458.32 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID5258333
Molecular FormulaC19H17Cl2NO6S
Molecular Weight458.32 g/mol
Exact Mass457.02
IUPAC Name[2-(3-chlorophenyl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1
InChIInChI=1S/C19H17Cl2NO6S/c20-13-4-6-16(7-5-13)29(26,27)22-10-15(23)9-17(22)19(25)28-11-18(24)12-2-1-3-14(21)8-12/h1-8,15,17,23H,9-11H2
InChIKeySFDSGBWVDDDJEM-UHFFFAOYSA-N
XLogP2.54
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-(3-chlorophenyl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 5258333) is [2-(3-chlorophenyl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(3-chlorophenyl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-(3-chlorophenyl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is O=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1.
What is the InChIKey of [2-(3-chlorophenyl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is SFDSGBWVDDDJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO6S/c20-13-4-6-16(7-5-13)29(26,27)22-10-15(23)9-17(22)19(25)28-11-18(24)12-2-1-3-14(21)8-12/h1-8,15,17,23H,9-11H2.
What are the key properties of [2-(3-chlorophenyl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[2-(3-chlorophenyl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 458.32 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 5258333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).