(5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine

C20H23NO2S — CID 102197856

IUPAC(5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(C)ccc21
InChIInChI=1S/C20H23NO2S/c1-4-17-14-21(12-11-18-13-16(3)7-10-20(17)18)24(22,23)19-8-5-15(2)6-9-19/h4-10,13,17H,1,11-12,14H2,2-3H3/t17-/m0/s1
InChIKeyQTKWZNOABOXKKY-KRWDZBQOSA-N
MW341.48 g/mol
LogP3.82
Rot. Bonds3

About (5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine

(5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 102197856) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is (5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name(5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID102197856
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name(5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(C)ccc21
InChIInChI=1S/C20H23NO2S/c1-4-17-14-21(12-11-18-13-16(3)7-10-20(17)18)24(22,23)19-8-5-15(2)6-9-19/h4-10,13,17H,1,11-12,14H2,2-3H3/t17-/m0/s1
InChIKeyQTKWZNOABOXKKY-KRWDZBQOSA-N
XLogP3.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-ethenyl-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 102197851
8-methoxy-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 68627005
3-ethenyl-5-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 102224159
1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
CID 25149966
(3Z)-3-benzylidene-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11209974
5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 11013053
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247
4-ethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 44723360
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
2-methyl-11-(4-methylphenyl)sulfonyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
CID 5264064
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988

Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of (5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine (CID 102197856) is (5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for (5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for (5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine is C=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(C)ccc21.
What is the InChIKey of (5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is QTKWZNOABOXKKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-4-17-14-21(12-11-18-13-16(3)7-10-20(17)18)24(22,23)19-8-5-15(2)6-9-19/h4-10,13,17H,1,11-12,14H2,2-3H3/t17-/m0/s1.
What are the key properties of (5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
(5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 341.48 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 102197856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).