1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one

C12H15N3O5S — CID 103680826

IUPAC1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one
SMILESCN1CCC(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H15N3O5S/c1-14-6-5-10(12(14)16)13-9-4-3-8(21(2,19)20)7-11(9)15(17)18/h3-4,7,10,13H,5-6H2,1-2H3
InChIKeyHFUPKPHENOSEFF-UHFFFAOYSA-N
MW313.34 g/mol
LogP0.64
Rot. Bonds4

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

1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one (PubChem CID 103680826) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is 1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one
PubChem CID103680826
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one
SMILESCN1CCC(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H15N3O5S/c1-14-6-5-10(12(14)16)13-9-4-3-8(21(2,19)20)7-11(9)15(17)18/h3-4,7,10,13H,5-6H2,1-2H3
InChIKeyHFUPKPHENOSEFF-UHFFFAOYSA-N
XLogP0.64
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 50.64
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'}

Analyze 1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid
CID 106257127
3-(2-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106251715
4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid
CID 106257167
(3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 96566432
1-cyclopropyl-5-methyl-N-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133347843
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-amine
CID 24607590
3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258532
2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol
CID 133496144
6-fluoro-N-(4-methylsulfonyl-2-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 133292617
1-methyl-3-(2-methylsulfonylanilino)pyrrolidin-2-one
CID 106258032
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258508

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one?
The IUPAC name of 1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one (CID 103680826) is 1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one.
What is the SMILES notation for 1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one?
The canonical SMILES for 1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one is CN1CCC(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C1=O.
What is the InChIKey of 1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one?
The InChIKey is HFUPKPHENOSEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-14-6-5-10(12(14)16)13-9-4-3-8(21(2,19)20)7-11(9)15(17)18/h3-4,7,10,13H,5-6H2,1-2H3.
What are the key properties of 1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one?
1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one has a molecular weight of 313.34 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one is sourced from PubChem (CID 103680826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).