1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-2-(3-methylphenyl)pyrrolidine

C18H18F2N2O4S — CID 133298219

IUPAC1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-2-(3-methylphenyl)pyrrolidine
SMILESCc1cccc(C2CCCN2c2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H18F2N2O4S/c1-12-4-2-5-13(10-12)15-6-3-9-21(15)16-8-7-14(11-17(16)22(23)24)27(25,26)18(19)20/h2,4-5,7-8,10-11,15,18H,3,6,9H2,1H3
InChIKeyYTSWOBSTGFOCRD-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.24
Rot. Bonds5

About 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-2-(3-methylphenyl)pyrrolidine

1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-2-(3-methylphenyl)pyrrolidine (PubChem CID 133298219) has the molecular formula C18H18F2N2O4S and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-2-(3-methylphenyl)pyrrolidine.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-2-(3-methylphenyl)pyrrolidine
PubChem CID133298219
Molecular FormulaC18H18F2N2O4S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Name1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-2-(3-methylphenyl)pyrrolidine
SMILESCc1cccc(C2CCCN2c2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H18F2N2O4S/c1-12-4-2-5-13(10-12)15-6-3-9-21(15)16-8-7-14(11-17(16)22(23)24)27(25,26)18(19)20/h2,4-5,7-8,10-11,15,18H,3,6,9H2,1H3
InChIKeyYTSWOBSTGFOCRD-UHFFFAOYSA-N
XLogP4.24
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine
CID 60526957
1-[4-(difluoromethylsulfonyl)phenyl]-2-(3-methoxyphenyl)pyrrolidine
CID 133333515
4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 9110051
(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
CID 51694768
1-[4-(difluoromethylsulfonyl)phenyl]-2-phenylpyrrolidine
CID 133333664
1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane
CID 86888194
(2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 95079015
4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine
CID 43001051
4-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]pyridine
CID 125136131
1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 133298013
1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine
CID 118141821
2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 133298667

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-2-(3-methylphenyl)pyrrolidine?
The IUPAC name of 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-2-(3-methylphenyl)pyrrolidine (CID 133298219) is 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-2-(3-methylphenyl)pyrrolidine.
What is the SMILES notation for 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-2-(3-methylphenyl)pyrrolidine?
The canonical SMILES for 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-2-(3-methylphenyl)pyrrolidine is Cc1cccc(C2CCCN2c2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-2-(3-methylphenyl)pyrrolidine?
The InChIKey is YTSWOBSTGFOCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O4S/c1-12-4-2-5-13(10-12)15-6-3-9-21(15)16-8-7-14(11-17(16)22(23)24)27(25,26)18(19)20/h2,4-5,7-8,10-11,15,18H,3,6,9H2,1H3.
What are the key properties of 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-2-(3-methylphenyl)pyrrolidine?
1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-2-(3-methylphenyl)pyrrolidine has a molecular weight of 396.42 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-2-(3-methylphenyl)pyrrolidine is sourced from PubChem (CID 133298219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).