[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C17H21ClN2O7S2 — CID 24980610

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN2O7S2/c18-12-3-5-14(6-4-12)29(25,26)20-8-1-2-15(20)17(22)27-10-16(21)19-13-7-9-28(23,24)11-13/h3-6,13,15H,1-2,7-11H2,(H,19,21)/t13?,15-/m0/s1
InChIKeyKCRRHQSRFTXEDH-WUJWULDRSA-N
MW464.95 g/mol
LogP0.34
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 24980610) has the molecular formula C17H21ClN2O7S2 and a molecular weight of 464.95 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID24980610
Molecular FormulaC17H21ClN2O7S2
Molecular Weight464.95 g/mol
Exact Mass464.05
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN2O7S2/c18-12-3-5-14(6-4-12)29(25,26)20-8-1-2-15(20)17(22)27-10-16(21)19-13-7-9-28(23,24)11-13/h3-6,13,15H,1-2,7-11H2,(H,19,21)/t13?,15-/m0/s1
InChIKeyKCRRHQSRFTXEDH-WUJWULDRSA-N
XLogP0.34
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 24980610) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is KCRRHQSRFTXEDH-WUJWULDRSA-N. The full InChI is InChI=1S/C17H21ClN2O7S2/c18-12-3-5-14(6-4-12)29(25,26)20-8-1-2-15(20)17(22)27-10-16(21)19-13-7-9-28(23,24)11-13/h3-6,13,15H,1-2,7-11H2,(H,19,21)/t13?,15-/m0/s1.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 464.95 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 24980610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).