2-[4-ethenyl-5-(4-nitrophenyl)oxolan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole

C23H22N2O5S — CID 70125369

IUPAC2-[4-ethenyl-5-(4-nitrophenyl)oxolan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole
SMILESC=CC1CC(c2cccn2S(=O)(=O)c2ccc(C)cc2)OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22N2O5S/c1-3-17-15-22(30-23(17)18-8-10-19(11-9-18)25(26)27)21-5-4-14-24(21)31(28,29)20-12-6-16(2)7-13-20/h3-14,17,22-23H,1,15H2,2H3
InChIKeyRANAYJNOJWUMRO-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.95
Rot. Bonds6

About 2-[4-ethenyl-5-(4-nitrophenyl)oxolan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole

2-[4-ethenyl-5-(4-nitrophenyl)oxolan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole (PubChem CID 70125369) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[4-ethenyl-5-(4-nitrophenyl)oxolan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole.

Molecular Properties

Compound Name2-[4-ethenyl-5-(4-nitrophenyl)oxolan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole
PubChem CID70125369
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name2-[4-ethenyl-5-(4-nitrophenyl)oxolan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole
SMILESC=CC1CC(c2cccn2S(=O)(=O)c2ccc(C)cc2)OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22N2O5S/c1-3-17-15-22(30-23(17)18-8-10-19(11-9-18)25(26)27)21-5-4-14-24(21)31(28,29)20-12-6-16(2)7-13-20/h3-14,17,22-23H,1,15H2,2H3
InChIKeyRANAYJNOJWUMRO-UHFFFAOYSA-N
XLogP4.95
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-ethenyl-5-phenyloxolan-2-yl)-1-(4-methylphenyl)sulfonylpyrrole
CID 70128529
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine
CID 11617134
(1R)-1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387223
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
2-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 839845
(2R,3S)-2-ethenyl-3-(4-nitrophenyl)oxirane
CID 15358071
1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one
CID 10432357
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
(1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 50900433
1-[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]ethanone
CID 24987776
3-methylidene-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)-2,4-dihydropyridine
CID 132937584
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethenyl-5-(4-nitrophenyl)oxolan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole?
The IUPAC name of 2-[4-ethenyl-5-(4-nitrophenyl)oxolan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole (CID 70125369) is 2-[4-ethenyl-5-(4-nitrophenyl)oxolan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole.
What is the SMILES notation for 2-[4-ethenyl-5-(4-nitrophenyl)oxolan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole?
The canonical SMILES for 2-[4-ethenyl-5-(4-nitrophenyl)oxolan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole is C=CC1CC(c2cccn2S(=O)(=O)c2ccc(C)cc2)OC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-ethenyl-5-(4-nitrophenyl)oxolan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole?
The InChIKey is RANAYJNOJWUMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-3-17-15-22(30-23(17)18-8-10-19(11-9-18)25(26)27)21-5-4-14-24(21)31(28,29)20-12-6-16(2)7-13-20/h3-14,17,22-23H,1,15H2,2H3.
What are the key properties of 2-[4-ethenyl-5-(4-nitrophenyl)oxolan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole?
2-[4-ethenyl-5-(4-nitrophenyl)oxolan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole has a molecular weight of 438.51 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethenyl-5-(4-nitrophenyl)oxolan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole is sourced from PubChem (CID 70125369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).