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

C21H22N2O4S — CID 139186103

IUPAC(3S)-1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine
SMILESC=C(C)[C@@H]1CN(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/t19-/m0/s1
InChIKeyUJOSXJGPJNFKIJ-IBGZPJMESA-N
MW398.48 g/mol
LogP3.88
Rot. Bonds5

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

(3S)-1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine (PubChem CID 139186103) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (3S)-1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name(3S)-1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine
PubChem CID139186103
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(3S)-1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine
SMILESC=C(C)[C@@H]1CN(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/t19-/m0/s1
InChIKeyUJOSXJGPJNFKIJ-IBGZPJMESA-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

3-methylidene-1-(4-phenylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine
CID 44598036
3-methylidene-1-(4-nitrophenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine
CID 44597999
(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine
CID 54763073
5-(4-methylphenyl)sulfonyl-1,3-diphenyl-4,6-dihydrofuro[3,4-c]pyrrole
CID 132990624
(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908
(3Z)-3-benzylidene-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11209974
2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
(3R,5R)-3,5-dimethyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 902590
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
3-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrole
CID 135020021
[(3S)-6-benzyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2,3,4,7-tetrahydroazepin-5-yl]oxy-tert-butyl-diphenylsilane
CID 134956490

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine?
The IUPAC name of (3S)-1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine (CID 139186103) is (3S)-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 (3S)-1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine?
The canonical SMILES for (3S)-1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine is C=C(C)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC([N+](=O)[O-])=C1c1ccccc1.
What is the InChIKey of (3S)-1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine?
The InChIKey is UJOSXJGPJNFKIJ-IBGZPJMESA-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/t19-/m0/s1.
What are the key properties of (3S)-1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine?
(3S)-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 (3S)-1-(4-methylphenyl)sulfonyl-5-nitro-4-phenyl-3-prop-1-en-2-yl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 139186103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).