(1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine

C25H25NO2S — CID 10787364

IUPAC(1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine
SMILESCc1ccc(S(=O)(=O)N2CCCc3ccccc3/C(=C\c3ccccc3)C2)cc1
InChIInChI=1S/C25H25NO2S/c1-20-13-15-24(16-14-20)29(27,28)26-17-7-11-22-10-5-6-12-25(22)23(19-26)18-21-8-3-2-4-9-21/h2-6,8-10,12-16,18H,7,11,17,19H2,1H3/b23-18-
InChIKeyNLVOHWZFFCXUGX-NKFKGCMQSA-N
MW403.55 g/mol
LogP5.17
Rot. Bonds3

About (1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine

(1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine (PubChem CID 10787364) has the molecular formula C25H25NO2S and a molecular weight of 403.55 g/mol. Its IUPAC name is (1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine.

Molecular Properties

Compound Name(1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine
PubChem CID10787364
Molecular FormulaC25H25NO2S
Molecular Weight403.55 g/mol
Exact Mass403.16
IUPAC Name(1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine
SMILESCc1ccc(S(=O)(=O)N2CCCc3ccccc3/C(=C\c3ccccc3)C2)cc1
InChIInChI=1S/C25H25NO2S/c1-20-13-15-24(16-14-20)29(27,28)26-17-7-11-22-10-5-6-12-25(22)23(19-26)18-21-8-3-2-4-9-21/h2-6,8-10,12-16,18H,7,11,17,19H2,1H3/b23-18-
InChIKeyNLVOHWZFFCXUGX-NKFKGCMQSA-N
XLogP5.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 177418020
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73050935
1-(4-methylphenyl)sulfonyl-5-phenyl-2,3,4,7-tetrahydroazepine
CID 25193145
3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 140841446
2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 63158077
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
(3Z)-3-benzylidene-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 135001201
(3Z)-3-benzylidene-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11209974
2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
CID 101490249
1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
CID 123255053

Frequently Asked Questions

What is the IUPAC name of (1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine?
The IUPAC name of (1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine (CID 10787364) is (1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine.
What is the SMILES notation for (1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine?
The canonical SMILES for (1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine is Cc1ccc(S(=O)(=O)N2CCCc3ccccc3/C(=C\c3ccccc3)C2)cc1.
What is the InChIKey of (1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine?
The InChIKey is NLVOHWZFFCXUGX-NKFKGCMQSA-N. The full InChI is InChI=1S/C25H25NO2S/c1-20-13-15-24(16-14-20)29(27,28)26-17-7-11-22-10-5-6-12-25(22)23(19-26)18-21-8-3-2-4-9-21/h2-6,8-10,12-16,18H,7,11,17,19H2,1H3/b23-18-.
What are the key properties of (1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine?
(1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine has a molecular weight of 403.55 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-benzylidene-3-(4-methylphenyl)sulfonyl-2,4,5,6-tetrahydro-3-benzazocine is sourced from PubChem (CID 10787364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).