(3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one

C22H25NO3S — CID 177422479

IUPAC(3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one
SMILESC/C=C1\CCN(S(=O)(=O)c2ccc(C)cc2)C[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C22H25NO3S/c1-3-19-13-14-23(27(25,26)21-11-9-17(2)10-12-21)16-20(22(19)24)15-18-7-5-4-6-8-18/h3-12,20H,13-16H2,1-2H3/b19-3+/t20-/m1/s1
InChIKeyNUQXEPBCWRSQQA-REDVARKWSA-N
MW383.51 g/mol
LogP3.76
Rot. Bonds4

About (3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one

(3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one (PubChem CID 177422479) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is (3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one.

Molecular Properties

Compound Name(3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one
PubChem CID177422479
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name(3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one
SMILESC/C=C1\CCN(S(=O)(=O)c2ccc(C)cc2)C[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C22H25NO3S/c1-3-19-13-14-23(27(25,26)21-11-9-17(2)10-12-21)16-20(22(19)24)15-18-7-5-4-6-8-18/h3-12,20H,13-16H2,1-2H3/b19-3+/t20-/m1/s1
InChIKeyNUQXEPBCWRSQQA-REDVARKWSA-N
XLogP3.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one 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

(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
[(4E)-4-(bromomethylidene)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 102361277
2-benzyl-1-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 67665365
4-ethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 44723360
3-[(4-fluorophenyl)methyl]-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11739461
1-(4-methylphenyl)sulfonyl-3-[(E)-pent-2-en-3-yl]piperidin-4-one
CID 11244155
(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11035300
(4R,5S)-4-benzyl-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15463005
[(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 11450753
[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 177385222
1-(4-methylphenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 1072237
(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
CID 134926510

Frequently Asked Questions

What is the IUPAC name of (3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one?
The IUPAC name of (3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one (CID 177422479) is (3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one.
What is the SMILES notation for (3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one?
The canonical SMILES for (3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one is C/C=C1\CCN(S(=O)(=O)c2ccc(C)cc2)C[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one?
The InChIKey is NUQXEPBCWRSQQA-REDVARKWSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-3-19-13-14-23(27(25,26)21-11-9-17(2)10-12-21)16-20(22(19)24)15-18-7-5-4-6-8-18/h3-12,20H,13-16H2,1-2H3/b19-3+/t20-/m1/s1.
What are the key properties of (3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one?
(3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one has a molecular weight of 383.51 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one is sourced from PubChem (CID 177422479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).