2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine

C18H20N2O4S — CID 156698197

IUPAC2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine
SMILESCC1(C)CC(c2ccccc2)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O4S/c1-18(2)12-15(14-6-4-3-5-7-14)13-19(18)25(23,24)17-10-8-16(9-11-17)20(21)22/h3-11,15H,12-13H2,1-2H3
InChIKeyDDUZZCQNRLKJAQ-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.55
Rot. Bonds4

About 2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine

2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine (PubChem CID 156698197) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine
PubChem CID156698197
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine
SMILESCC1(C)CC(c2ccccc2)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O4S/c1-18(2)12-15(14-6-4-3-5-7-14)13-19(18)25(23,24)17-10-8-16(9-11-17)20(21)22/h3-11,15H,12-13H2,1-2H3
InChIKeyDDUZZCQNRLKJAQ-UHFFFAOYSA-N
XLogP3.55
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane
CID 122222398
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 156698192
1-(benzenesulfonyl)-2,2-diethyl-4-phenylpyrrolidine
CID 156698182
1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-amine
CID 115269150
(3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde
CID 164685178
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(2S,6S)-2-methyl-4-(4-nitrophenyl)sulfonyl-6-phenylmorpholine
CID 95220723
(2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
CID 7319813
1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine
CID 54576608
(3R,5R)-3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine
CID 71477070
methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate
CID 102155324

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine?
The IUPAC name of 2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine (CID 156698197) is 2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine.
What is the SMILES notation for 2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine?
The canonical SMILES for 2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine is CC1(C)CC(c2ccccc2)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine?
The InChIKey is DDUZZCQNRLKJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-18(2)12-15(14-6-4-3-5-7-14)13-19(18)25(23,24)17-10-8-16(9-11-17)20(21)22/h3-11,15H,12-13H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine?
2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine has a molecular weight of 360.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine is sourced from PubChem (CID 156698197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).