1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide

C17H22Cl2N2O4S — CID 86946017

IUPAC1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCCS(=O)(=O)CC(C)N(C)C(=O)C1CCN(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C17H22Cl2N2O4S/c1-4-26(24,25)10-11(2)20(3)16(22)13-7-8-21(17(13)23)12-5-6-14(18)15(19)9-12/h5-6,9,11,13H,4,7-8,10H2,1-3H3
InChIKeyUVYCAYHGWCMLAO-UHFFFAOYSA-N
MW421.35 g/mol
LogP2.63
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide

1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 86946017) has the molecular formula C17H22Cl2N2O4S and a molecular weight of 421.35 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID86946017
Molecular FormulaC17H22Cl2N2O4S
Molecular Weight421.35 g/mol
Exact Mass420.07
IUPAC Name1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCCS(=O)(=O)CC(C)N(C)C(=O)C1CCN(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C17H22Cl2N2O4S/c1-4-26(24,25)10-11(2)20(3)16(22)13-7-8-21(17(13)23)12-5-6-14(18)15(19)9-12/h5-6,9,11,13H,4,7-8,10H2,1-3H3
InChIKeyUVYCAYHGWCMLAO-UHFFFAOYSA-N
XLogP2.63
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)-N-methyl-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride
CID 119441403
N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dichlorophenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119652751
N-(1-aminopropan-2-yl)-N-methyl-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119585315
1-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)-2-oxopyrrolidine-3-carboxamide
CID 110902862
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride
CID 119631172
1-(4-chlorophenyl)-N,N-diethyl-2-oxopyrrolidine-3-carboxamide
CID 20964248
N-(2-butoxyethyl)-1-(3,4-dichlorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 86853322
2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid
CID 119172571
3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 122111716
1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 86896761
1-(3,4-dichlorophenyl)-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide
CID 119386103
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid
CID 120580781

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide (CID 86946017) is 1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide is CCS(=O)(=O)CC(C)N(C)C(=O)C1CCN(c2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is UVYCAYHGWCMLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O4S/c1-4-26(24,25)10-11(2)20(3)16(22)13-7-8-21(17(13)23)12-5-6-14(18)15(19)9-12/h5-6,9,11,13H,4,7-8,10H2,1-3H3.
What are the key properties of 1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide?
1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 421.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-N-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 86946017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).