1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine

C21H22N2O4S — CID 154717034

IUPAC1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine
SMILESC=C(C)C1CN(S(=O)(=O)c2ccc(C)cc2)CC([N+](=O)[O-])=C1c1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-15(2)19-13-22(28(26,27)18-11-9-16(3)10-12-18)14-20(23(24)25)21(19)17-7-5-4-6-8-17/h4-12,19H,1,13-14H2,2-3H3
InChIKeyUJOSXJGPJNFKIJ-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.88
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine

1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine (PubChem CID 154717034) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine
PubChem CID154717034
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine
SMILESC=C(C)C1CN(S(=O)(=O)c2ccc(C)cc2)CC([N+](=O)[O-])=C1c1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-15(2)19-13-22(28(26,27)18-11-9-16(3)10-12-18)14-20(23(24)25)21(19)17-7-5-4-6-8-17/h4-12,19H,1,13-14H2,2-3H3
InChIKeyUJOSXJGPJNFKIJ-UHFFFAOYSA-N
XLogP3.88
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.88
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

(2S,3R,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2-phenylpyrrolidine
CID 71527040
5-Hexyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydropyrazine
CID 101845809
6-(4-Methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene
CID 102168239
(2E)-1-(4-methylphenyl)sulfonyl-2-(1-phenylethylidene)piperidine
CID 134900724
5-But-3-enyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydropyrazine
CID 134940775
(4S)-4-methyl-6-(4-methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene
CID 134942791
CID 134958508
CID 134958508
(1S,5R)-4-methyl-6-(4-methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene
CID 135005496
(1S,5R)-6-(4-methylphenyl)sulfonyl-8-phenyl-6-azabicyclo[3.2.2]nona-2,8-diene
CID 135006311
(2S)-1-(4-methylphenyl)sulfonyl-2-[(2S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-2-yl]-3,6-dihydro-2H-pyridine
CID 139044107
(3S)-1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine
CID 139186103
(2S)-2-cyclohexyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 146166543

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine (CID 154717034) is 1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine is C=C(C)C1CN(S(=O)(=O)c2ccc(C)cc2)CC([N+](=O)[O-])=C1c1ccccc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine?
The InChIKey is UJOSXJGPJNFKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-15(2)19-13-22(28(26,27)18-11-9-16(3)10-12-18)14-20(23(24)25)21(19)17-7-5-4-6-8-17/h4-12,19H,1,13-14H2,2-3H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine?
1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine has a molecular weight of 398.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 154717034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).