(5S)-5-ethenyl-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine

C21H25NO2S — CID 102197851

IUPAC(5S)-5-ethenyl-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESC=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(C)c(C)cc21
InChIInChI=1S/C21H25NO2S/c1-5-18-14-22(25(23,24)20-8-6-15(2)7-9-20)11-10-19-12-16(3)17(4)13-21(18)19/h5-9,12-13,18H,1,10-11,14H2,2-4H3/t18-/m1/s1
InChIKeyOCMWHFXLQMXHHO-GOSISDBHSA-N
MW355.50 g/mol
LogP4.13
Rot. Bonds3

About (5S)-5-ethenyl-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine

(5S)-5-ethenyl-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 102197851) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is (5S)-5-ethenyl-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name(5S)-5-ethenyl-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID102197851
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name(5S)-5-ethenyl-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESC=C[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(C)c(C)cc21
InChIInChI=1S/C21H25NO2S/c1-5-18-14-22(25(23,24)20-8-6-15(2)7-9-20)11-10-19-12-16(3)17(4)13-21(18)19/h5-9,12-13,18H,1,10-11,14H2,2-4H3/t18-/m1/s1
InChIKeyOCMWHFXLQMXHHO-GOSISDBHSA-N
XLogP4.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S)-5-ethenyl-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-5-ethenyl-8-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 102197856
8-methoxy-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 68627005
1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
CID 25149966
3-ethenyl-5-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 102224159
(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
[(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 102361277
4-ethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 44723360
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
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 (5S)-5-ethenyl-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of (5S)-5-ethenyl-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine (CID 102197851) is (5S)-5-ethenyl-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for (5S)-5-ethenyl-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for (5S)-5-ethenyl-7,8-dimethyl-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)c(C)cc21.
What is the InChIKey of (5S)-5-ethenyl-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is OCMWHFXLQMXHHO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-5-18-14-22(25(23,24)20-8-6-15(2)7-9-20)11-10-19-12-16(3)17(4)13-21(18)19/h5-9,12-13,18H,1,10-11,14H2,2-4H3/t18-/m1/s1.
What are the key properties of (5S)-5-ethenyl-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
(5S)-5-ethenyl-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 355.50 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethenyl-7,8-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 102197851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).