(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one

C21H24N2O3S — CID 9298823

IUPAC(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H24N2O3S/c1-18-7-5-6-10-20(18)11-12-21(24)22-13-15-23(16-14-22)27(25,26)17-19-8-3-2-4-9-19/h2-12H,13-17H2,1H3/b12-11+
InChIKeyUKQWEZROIPGORU-VAWYXSNFSA-N
MW384.50 g/mol
LogP2.68
Rot. Bonds5

About (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one

(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one (PubChem CID 9298823) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one
PubChem CID9298823
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H24N2O3S/c1-18-7-5-6-10-20(18)11-12-21(24)22-13-15-23(16-14-22)27(25,26)17-19-8-3-2-4-9-19/h2-12H,13-17H2,1H3/b12-11+
InChIKeyUKQWEZROIPGORU-VAWYXSNFSA-N
XLogP2.68
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.68
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-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 24634805
3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 69021228
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
ethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 144503557
[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 110798205
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
(E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9255234
4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 33006279
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
(4-benzylsulfonylpiperazin-1-yl)-[(1S)-2,2-dichloro-1-methylcyclopropyl]methanone
CID 32647739
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
CID 110797784

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one (CID 9298823) is (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one is Cc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one?
The InChIKey is UKQWEZROIPGORU-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-18-7-5-6-10-20(18)11-12-21(24)22-13-15-23(16-14-22)27(25,26)17-19-8-3-2-4-9-19/h2-12H,13-17H2,1H3/b12-11+.
What are the key properties of (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one?
(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one has a molecular weight of 384.50 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 9298823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).