(Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one

C16H22N2O3S — CID 51088984

IUPAC(Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one
SMILESC/C(=C/C(=O)N1CCCN(S(C)(=O)=O)CC1)c1ccccc1
InChIInChI=1S/C16H22N2O3S/c1-14(15-7-4-3-5-8-15)13-16(19)17-9-6-10-18(12-11-17)22(2,20)21/h3-5,7-8,13H,6,9-12H2,1-2H3/b14-13-
InChIKeyDMCUPZQDGGBYPZ-YPKPFQOOSA-N
MW322.43 g/mol
LogP1.58
Rot. Bonds3

About (Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one

(Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one (PubChem CID 51088984) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is (Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one
PubChem CID51088984
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name(Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one
SMILESC/C(=C/C(=O)N1CCCN(S(C)(=O)=O)CC1)c1ccccc1
InChIInChI=1S/C16H22N2O3S/c1-14(15-7-4-3-5-8-15)13-16(19)17-9-6-10-18(12-11-17)22(2,20)21/h3-5,7-8,13H,6,9-12H2,1-2H3/b14-13-
InChIKeyDMCUPZQDGGBYPZ-YPKPFQOOSA-N
XLogP1.58
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one
CID 110297075
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one
CID 60529173
3-methyl-1-(4-methylsulfonylpiperazin-1-yl)but-2-en-1-one
CID 127125189
(E)-1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-phenylbut-2-en-1-one
CID 110617854
(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 119702202
(2-anilinopyrimidin-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 74232162
(E)-3-phenyl-N-(2-piperidin-1-ylsulfonylethyl)but-2-enamide
CID 110306630
(E)-3-phenyl-1-pyrrolidin-1-ylpent-2-en-1-one
CID 110297176
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 86251212
(Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 99698505
(3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one
CID 97283122
(4-methylsulfonyl-1,4-diazepan-1-yl)-(1-phenyltriazol-4-yl)methanone
CID 43066521

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one?
The IUPAC name of (Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one (CID 51088984) is (Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one?
The canonical SMILES for (Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one is C/C(=C/C(=O)N1CCCN(S(C)(=O)=O)CC1)c1ccccc1.
What is the InChIKey of (Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one?
The InChIKey is DMCUPZQDGGBYPZ-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-14(15-7-4-3-5-8-15)13-16(19)17-9-6-10-18(12-11-17)22(2,20)21/h3-5,7-8,13H,6,9-12H2,1-2H3/b14-13-.
What are the key properties of (Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one?
(Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one has a molecular weight of 322.43 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one is sourced from PubChem (CID 51088984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).