[(4E)-4-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]azepan-1-yl]-phenylmethanone

C25H25N3O3S — CID 87930845

IUPAC[(4E)-4-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]azepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC/C(=N\Nc2ccc(S(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C25H25N3O3S/c29-25(20-8-3-1-4-9-20)28-18-7-10-21(17-19-28)26-27-22-13-15-24(16-14-22)32(30,31)23-11-5-2-6-12-23/h1-6,8-9,11-16,27H,7,10,17-19H2/b26-21+
InChIKeyLUTPPLPYLAHLGR-YYADALCUSA-N
MW447.56 g/mol
LogP4.61
Rot. Bonds5

About [(4E)-4-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]azepan-1-yl]-phenylmethanone

[(4E)-4-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]azepan-1-yl]-phenylmethanone (PubChem CID 87930845) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is [(4E)-4-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]azepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4E)-4-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]azepan-1-yl]-phenylmethanone
PubChem CID87930845
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name[(4E)-4-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]azepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC/C(=N\Nc2ccc(S(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C25H25N3O3S/c29-25(20-8-3-1-4-9-20)28-18-7-10-21(17-19-28)26-27-22-13-15-24(16-14-22)32(30,31)23-11-5-2-6-12-23/h1-6,8-9,11-16,27H,7,10,17-19H2/b26-21+
InChIKeyLUTPPLPYLAHLGR-YYADALCUSA-N
XLogP4.61
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl(piperidin-1-yl)methanone;sulfuryl dichloride
CID 174601511
3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide
CID 56919558
N-[4-(azepane-1-carbonyl)phenyl]benzamide
CID 17153241
[9-(benzenesulfonyl)-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]-phenylmethanone
CID 12011168
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
phenyl-[4-[(1S)-1-phenylethyl]iminopiperidin-1-yl]methanone
CID 15402478
[4-(benzenesulfonyl)phenyl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 7462212
[4-(benzenesulfonyl)phenyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 3146246
N,N-dimethyl-3-(tribromomethylsulfonyl)benzamide;pyrrolidin-1-yl-[3-(tribromomethylsulfonyl)phenyl]methanone
CID 91282394
N-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 50946897
4-(4-benzoylpiperazine-1-carbonyl)benzenesulfonamide
CID 146048142
4-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 967693

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]azepan-1-yl]-phenylmethanone?
The IUPAC name of [(4E)-4-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]azepan-1-yl]-phenylmethanone (CID 87930845) is [(4E)-4-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]azepan-1-yl]-phenylmethanone.
What is the SMILES notation for [(4E)-4-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]azepan-1-yl]-phenylmethanone?
The canonical SMILES for [(4E)-4-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]azepan-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC/C(=N\Nc2ccc(S(=O)(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of [(4E)-4-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]azepan-1-yl]-phenylmethanone?
The InChIKey is LUTPPLPYLAHLGR-YYADALCUSA-N. The full InChI is InChI=1S/C25H25N3O3S/c29-25(20-8-3-1-4-9-20)28-18-7-10-21(17-19-28)26-27-22-13-15-24(16-14-22)32(30,31)23-11-5-2-6-12-23/h1-6,8-9,11-16,27H,7,10,17-19H2/b26-21+.
What are the key properties of [(4E)-4-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]azepan-1-yl]-phenylmethanone?
[(4E)-4-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]azepan-1-yl]-phenylmethanone has a molecular weight of 447.56 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]azepan-1-yl]-phenylmethanone is sourced from PubChem (CID 87930845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).