N-[2-(3,4-dichloroanilino)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide

C18H21Cl2N3O5S — CID 43066141

IUPACN-[2-(3,4-dichloroanilino)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C18H21Cl2N3O5S/c1-22(9-16(24)21-12-2-3-14(19)15(20)7-12)18(26)11-6-17(25)23(8-11)13-4-5-29(27,28)10-13/h2-3,7,11,13H,4-6,8-10H2,1H3,(H,21,24)
InChIKeyXJTYKHASLBVHMP-UHFFFAOYSA-N
MW462.36 g/mol
LogP1.43
Rot. Bonds5

About N-[2-(3,4-dichloroanilino)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 43066141) has the molecular formula C18H21Cl2N3O5S and a molecular weight of 462.36 g/mol. Its IUPAC name is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dichloroanilino)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID43066141
Molecular FormulaC18H21Cl2N3O5S
Molecular Weight462.36 g/mol
Exact Mass461.06
IUPAC NameN-[2-(3,4-dichloroanilino)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C18H21Cl2N3O5S/c1-22(9-16(24)21-12-2-3-14(19)15(20)7-12)18(26)11-6-17(25)23(8-11)13-4-5-29(27,28)10-13/h2-3,7,11,13H,4-6,8-10H2,1H3,(H,21,24)
InChIKeyXJTYKHASLBVHMP-UHFFFAOYSA-N
XLogP1.43
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopentyl-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46563457
1-cyclobutyl-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 110687616
1-cyclopentyl-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 55359005
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119682947
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113184801
(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 51939886
N-(3-amino-4-methylpentyl)-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119658035
9-amino-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylbicyclo[3.3.1]nonane-3-carboxamide
CID 120983474
N-(3-acetylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184838
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpiperidine-3-carboxamide;hydrochloride
CID 119267757
(3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 97015464
N-(5-acetamido-2-chlorophenyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 55916981

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 43066141) is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide is CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C1CC(=O)N(C2CCS(=O)(=O)C2)C1.
What is the InChIKey of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XJTYKHASLBVHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O5S/c1-22(9-16(24)21-12-2-3-14(19)15(20)7-12)18(26)11-6-17(25)23(8-11)13-4-5-29(27,28)10-13/h2-3,7,11,13H,4-6,8-10H2,1H3,(H,21,24).
What are the key properties of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 462.36 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 43066141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).