(E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one

C21H24N2O3S — CID 6083293

IUPAC(E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(N2CCCN(C(=O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O3S/c1-27(25,26)20-11-9-19(10-12-20)22-14-5-15-23(17-16-22)21(24)13-8-18-6-3-2-4-7-18/h2-4,6-13H,5,14-17H2,1H3/b13-8+
InChIKeyWQFJDZMWLXRLHC-MDWZMJQESA-N
MW384.50 g/mol
LogP2.84
Rot. Bonds4

About (E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 6083293) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one
PubChem CID6083293
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(N2CCCN(C(=O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O3S/c1-27(25,26)20-11-9-19(10-12-20)22-14-5-15-23(17-16-22)21(24)13-8-18-6-3-2-4-7-18/h2-4,6-13H,5,14-17H2,1H3/b13-8+
InChIKeyWQFJDZMWLXRLHC-MDWZMJQESA-N
XLogP2.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138
(E)-N-hydroxy-3-[6-[(E)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 44553645
3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 1320699
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
(E)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
CID 4604357
N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 55963245
2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
CID 71951924
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877
N-methyl-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzenesulfonamide
CID 34317435
3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
CID 71951918

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one (CID 6083293) is (E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one is CS(=O)(=O)c1ccc(N2CCCN(C(=O)/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of (E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is WQFJDZMWLXRLHC-MDWZMJQESA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-27(25,26)20-11-9-19(10-12-20)22-14-5-15-23(17-16-22)21(24)13-8-18-6-3-2-4-7-18/h2-4,6-13H,5,14-17H2,1H3/b13-8+.
What are the key properties of (E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 384.50 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 6083293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).