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

C17H21ClN2O4S — CID 113183708

IUPAC1-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(C(=O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN2O4S/c1-19(15-6-7-25(23,24)11-15)17(22)13-8-16(21)20(10-13)9-12-2-4-14(18)5-3-12/h2-5,13,15H,6-11H2,1H3
InChIKeyOHZGSQRAVPAFFN-UHFFFAOYSA-N
MW384.89 g/mol
LogP1.33
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 113183708) has the molecular formula C17H21ClN2O4S and a molecular weight of 384.89 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID113183708
Molecular FormulaC17H21ClN2O4S
Molecular Weight384.89 g/mol
Exact Mass384.09
IUPAC Name1-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(C(=O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN2O4S/c1-19(15-6-7-25(23,24)11-15)17(22)13-8-16(21)20(10-13)9-12-2-4-14(18)5-3-12/h2-5,13,15H,6-11H2,1H3
InChIKeyOHZGSQRAVPAFFN-UHFFFAOYSA-N
XLogP1.33
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183373
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 113184000
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95248653
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-pentylpyrrolidine-3-carboxamide
CID 113185684
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
3-(1-benzyl-5-oxopyrrolidin-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108876567
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
N-methyl-1-[(4-methylphenyl)methyl]-5-oxo-N-pyrrolidin-3-ylpyrrolidine-3-carboxamide
CID 119551929
1-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113182271
1-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-methylpiperidine-3-carboxamide
CID 3883409
1-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 110411836
1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113186133

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 113183708) is 1-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide is CN(C(=O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OHZGSQRAVPAFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4S/c1-19(15-6-7-25(23,24)11-15)17(22)13-8-16(21)20(10-13)9-12-2-4-14(18)5-3-12/h2-5,13,15H,6-11H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
1-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 384.89 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113183708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).