N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide

C17H21ClN2O4S — CID 113184770

IUPACN-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C17H21ClN2O4S/c18-14-3-1-12(2-4-14)5-7-19-17(22)13-9-16(21)20(10-13)15-6-8-25(23,24)11-15/h1-4,13,15H,5-11H2,(H,19,22)
InChIKeyWCLBUUMWJJCPQA-UHFFFAOYSA-N
MW384.89 g/mol
LogP1.03
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 113184770) has the molecular formula C17H21ClN2O4S and a molecular weight of 384.89 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID113184770
Molecular FormulaC17H21ClN2O4S
Molecular Weight384.89 g/mol
Exact Mass384.09
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C17H21ClN2O4S/c18-14-3-1-12(2-4-14)5-7-19-17(22)13-9-16(21)20(10-13)15-6-8-25(23,24)11-15/h1-4,13,15H,5-11H2,(H,19,22)
InChIKeyWCLBUUMWJJCPQA-UHFFFAOYSA-N
XLogP1.03
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 47043800
(3R)-N-[3-(4-chlorophenyl)propyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 97113539
1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184750
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 35439776
(3R)-N-(2-cyclopentylethyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 94022696
(3R)-N-[2-[(4-chlorobenzoyl)amino]ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 36868577
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184749
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113184801
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 51939784
(3R)-1-cyclopentyl-5-oxo-N-(2-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
CID 97124433
(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 98681944
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 94177997

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide (CID 113184770) is N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide is O=C(NCCc1ccc(Cl)cc1)C1CC(=O)N(C2CCS(=O)(=O)C2)C1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WCLBUUMWJJCPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4S/c18-14-3-1-12(2-4-14)5-7-19-17(22)13-9-16(21)20(10-13)15-6-8-25(23,24)11-15/h1-4,13,15H,5-11H2,(H,19,22).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 384.89 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113184770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).