(2S,3R,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenylpyrrolidine

C19H20N2O4S — CID 71527040

IUPAC(2S,3R,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenylpyrrolidine
SMILESC=C[C@@H]1C[C@@H]([N+](=O)[O-])[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20N2O4S/c1-3-16-13-18(21(22)23)19(15-7-5-4-6-8-15)20(16)26(24,25)17-11-9-14(2)10-12-17/h3-12,16,18-19H,1,13H2,2H3/t16-,18-,19+/m1/s1
InChIKeyPFJNQYFIPDPNTB-QRQLOZEOSA-N
MW372.45 g/mol
LogP3.33
Rot. Bonds5

About (2S,3R,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenylpyrrolidine

(2S,3R,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenylpyrrolidine (PubChem CID 71527040) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (2S,3R,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenylpyrrolidine.

Molecular Properties

Compound Name(2S,3R,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenylpyrrolidine
PubChem CID71527040
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(2S,3R,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenylpyrrolidine
SMILESC=C[C@@H]1C[C@@H]([N+](=O)[O-])[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20N2O4S/c1-3-16-13-18(21(22)23)19(15-7-5-4-6-8-15)20(16)26(24,25)17-11-9-14(2)10-12-17/h3-12,16,18-19H,1,13H2,2H3/t16-,18-,19+/m1/s1
InChIKeyPFJNQYFIPDPNTB-QRQLOZEOSA-N
XLogP3.33
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluorophenyl)-1-tosylpyrrolidine
CID 17950211
(2S)-2-(4-Fluorophenyl)-1-(4-methylbenzene-1-sulfonyl)pyrrolidine
CID 32681978
N-benzyl-N-methyl-4-(pyrrolidin-1-ylmethyl)benzenesulfonamide
CID 59826001
2-(4-Fluorophenyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 122375222
(RS)-2-Phenyl-1-(toluene-4-sulfonyl)-pyrrolidine
CID 9796397
2-(4-Methylphenyl)-1-[(4-methylphenyl)sulfonyl]pyrrolidine
CID 9883379
4-Methyl-2-phenyl-1-tosylpiperazine
CID 9883983
3-Fluoro-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 76445361
(2R,3S)-4-methylene-2-phenyl-1-tosyl-3-(trifluoromethyl)pyrrolidine
CID 145453080
(2S)-2-(4-fluorophenyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 155937435
(2S,5S)-2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407869
(2S)-2-[(R)-fluoro-(3-nitrophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 168335358

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenylpyrrolidine?
The IUPAC name of (2S,3R,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenylpyrrolidine (CID 71527040) is (2S,3R,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenylpyrrolidine.
What is the SMILES notation for (2S,3R,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenylpyrrolidine?
The canonical SMILES for (2S,3R,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenylpyrrolidine is C=C[C@@H]1C[C@@H]([N+](=O)[O-])[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S,3R,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenylpyrrolidine?
The InChIKey is PFJNQYFIPDPNTB-QRQLOZEOSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-3-16-13-18(21(22)23)19(15-7-5-4-6-8-15)20(16)26(24,25)17-11-9-14(2)10-12-17/h3-12,16,18-19H,1,13H2,2H3/t16-,18-,19+/m1/s1.
What are the key properties of (2S,3R,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenylpyrrolidine?
(2S,3R,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenylpyrrolidine has a molecular weight of 372.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenylpyrrolidine is sourced from PubChem (CID 71527040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).