1-(3-methylsulfonyl-2-nitrophenyl)-2-thiophen-3-ylpyrrolidine

C15H16N2O4S2 — CID 133393491

IUPAC1-(3-methylsulfonyl-2-nitrophenyl)-2-thiophen-3-ylpyrrolidine
SMILESCS(=O)(=O)c1cccc(N2CCCC2c2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4S2/c1-23(20,21)14-6-2-4-13(15(14)17(18)19)16-8-3-5-12(16)11-7-9-22-10-11/h2,4,6-7,9-10,12H,3,5,8H2,1H3
InChIKeyCLZLTIFXOIPVHC-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.40
Rot. Bonds4

About 1-(3-methylsulfonyl-2-nitrophenyl)-2-thiophen-3-ylpyrrolidine

1-(3-methylsulfonyl-2-nitrophenyl)-2-thiophen-3-ylpyrrolidine (PubChem CID 133393491) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-(3-methylsulfonyl-2-nitrophenyl)-2-thiophen-3-ylpyrrolidine.

Molecular Properties

Compound Name1-(3-methylsulfonyl-2-nitrophenyl)-2-thiophen-3-ylpyrrolidine
PubChem CID133393491
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC Name1-(3-methylsulfonyl-2-nitrophenyl)-2-thiophen-3-ylpyrrolidine
SMILESCS(=O)(=O)c1cccc(N2CCCC2c2ccsc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4S2/c1-23(20,21)14-6-2-4-13(15(14)17(18)19)16-8-3-5-12(16)11-7-9-22-10-11/h2,4,6-7,9-10,12H,3,5,8H2,1H3
InChIKeyCLZLTIFXOIPVHC-UHFFFAOYSA-N
XLogP3.40
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
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

1-(2-methylsulfonylphenyl)-2-thiophen-3-ylpyrrolidine
CID 86778395
3-[2-(furan-2-yl)pyrrolidin-1-yl]-2-nitrobenzenesulfonamide
CID 86790963
2,5-dimethyl-1-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 82000116
2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]-1,3-thiazole
CID 133393877
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 133393836
4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane
CID 99780504
3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
CID 133414248
3-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]propanamide
CID 133432579
1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
CID 133393005
5-methyl-N-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide
CID 133393844

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonyl-2-nitrophenyl)-2-thiophen-3-ylpyrrolidine?
The IUPAC name of 1-(3-methylsulfonyl-2-nitrophenyl)-2-thiophen-3-ylpyrrolidine (CID 133393491) is 1-(3-methylsulfonyl-2-nitrophenyl)-2-thiophen-3-ylpyrrolidine.
What is the SMILES notation for 1-(3-methylsulfonyl-2-nitrophenyl)-2-thiophen-3-ylpyrrolidine?
The canonical SMILES for 1-(3-methylsulfonyl-2-nitrophenyl)-2-thiophen-3-ylpyrrolidine is CS(=O)(=O)c1cccc(N2CCCC2c2ccsc2)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-methylsulfonyl-2-nitrophenyl)-2-thiophen-3-ylpyrrolidine?
The InChIKey is CLZLTIFXOIPVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c1-23(20,21)14-6-2-4-13(15(14)17(18)19)16-8-3-5-12(16)11-7-9-22-10-11/h2,4,6-7,9-10,12H,3,5,8H2,1H3.
What are the key properties of 1-(3-methylsulfonyl-2-nitrophenyl)-2-thiophen-3-ylpyrrolidine?
1-(3-methylsulfonyl-2-nitrophenyl)-2-thiophen-3-ylpyrrolidine has a molecular weight of 352.44 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonyl-2-nitrophenyl)-2-thiophen-3-ylpyrrolidine is sourced from PubChem (CID 133393491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).