1-(3,4-dichlorophenyl)-3-(3-methylsulfonyl-4-nitroanilino)pyrrolidin-2-one

C17H15Cl2N3O5S — CID 133439012

IUPAC1-(3,4-dichlorophenyl)-3-(3-methylsulfonyl-4-nitroanilino)pyrrolidin-2-one
SMILESCS(=O)(=O)c1cc(NC2CCN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15Cl2N3O5S/c1-28(26,27)16-8-10(2-5-15(16)22(24)25)20-14-6-7-21(17(14)23)11-3-4-12(18)13(19)9-11/h2-5,8-9,14,20H,6-7H2,1H3
InChIKeyVGOXORLQOKTPCT-UHFFFAOYSA-N
MW444.30 g/mol
LogP3.52
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-3-(3-methylsulfonyl-4-nitroanilino)pyrrolidin-2-one

1-(3,4-dichlorophenyl)-3-(3-methylsulfonyl-4-nitroanilino)pyrrolidin-2-one (PubChem CID 133439012) has the molecular formula C17H15Cl2N3O5S and a molecular weight of 444.30 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(3-methylsulfonyl-4-nitroanilino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(3-methylsulfonyl-4-nitroanilino)pyrrolidin-2-one
PubChem CID133439012
Molecular FormulaC17H15Cl2N3O5S
Molecular Weight444.30 g/mol
Exact Mass443.01
IUPAC Name1-(3,4-dichlorophenyl)-3-(3-methylsulfonyl-4-nitroanilino)pyrrolidin-2-one
SMILESCS(=O)(=O)c1cc(NC2CCN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15Cl2N3O5S/c1-28(26,27)16-8-10(2-5-15(16)22(24)25)20-14-6-7-21(17(14)23)11-3-4-12(18)13(19)9-11/h2-5,8-9,14,20H,6-7H2,1H3
InChIKeyVGOXORLQOKTPCT-UHFFFAOYSA-N
XLogP3.52
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 133401841
4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide
CID 133439015
1-(3,4-dichlorophenyl)-3-(methylamino)pyrrolidin-2-one
CID 54353900
1-(4-chlorophenyl)-3-[(4-methyl-5-nitro-2-pyridinyl)amino]pyrrolidin-2-one
CID 133340094
N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline
CID 133412623
1-(4-chloro-3-nitrophenyl)-3-(methylamino)piperidin-2-one
CID 107812165
8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 133435753
3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258532
N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine
CID 133401321
1-(3,4-dichlorophenyl)-3-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]pyrrolidin-2-one
CID 133439003
3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 133412055
6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 133401687

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(3-methylsulfonyl-4-nitroanilino)pyrrolidin-2-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(3-methylsulfonyl-4-nitroanilino)pyrrolidin-2-one (CID 133439012) is 1-(3,4-dichlorophenyl)-3-(3-methylsulfonyl-4-nitroanilino)pyrrolidin-2-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(3-methylsulfonyl-4-nitroanilino)pyrrolidin-2-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(3-methylsulfonyl-4-nitroanilino)pyrrolidin-2-one is CS(=O)(=O)c1cc(NC2CCN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(3-methylsulfonyl-4-nitroanilino)pyrrolidin-2-one?
The InChIKey is VGOXORLQOKTPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O5S/c1-28(26,27)16-8-10(2-5-15(16)22(24)25)20-14-6-7-21(17(14)23)11-3-4-12(18)13(19)9-11/h2-5,8-9,14,20H,6-7H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(3-methylsulfonyl-4-nitroanilino)pyrrolidin-2-one?
1-(3,4-dichlorophenyl)-3-(3-methylsulfonyl-4-nitroanilino)pyrrolidin-2-one has a molecular weight of 444.30 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(3-methylsulfonyl-4-nitroanilino)pyrrolidin-2-one is sourced from PubChem (CID 133439012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).