N-(3-chlorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]methanesulfonamide

C22H26ClN3O3S — CID 99150501

IUPACN-(3-chlorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C22H26ClN3O3S/c1-30(28,29)26(21-11-5-10-20(23)17-21)18-22(27)25-15-13-24(14-16-25)12-6-9-19-7-3-2-4-8-19/h2-11,17H,12-16,18H2,1H3/b9-6+
InChIKeyAEWADQGOYJHBLH-RMKNXTFCSA-N
MW447.99 g/mol
LogP2.96
Rot. Bonds7

About N-(3-chlorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]methanesulfonamide

N-(3-chlorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]methanesulfonamide (PubChem CID 99150501) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]methanesulfonamide
PubChem CID99150501
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC NameN-(3-chlorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C22H26ClN3O3S/c1-30(28,29)26(21-11-5-10-20(23)17-21)18-22(27)25-15-13-24(14-16-25)12-6-9-19-7-3-2-4-8-19/h2-11,17H,12-16,18H2,1H3/b9-6+
InChIKeyAEWADQGOYJHBLH-RMKNXTFCSA-N
XLogP2.96
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-naphthalen-1-yl-N-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]methanesulfonamide
CID 71950909
ethyl 4-[2-(3-chloro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1143028
(E)-3-(3-chlorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]prop-2-en-1-one
CID 6058638
N-(3-chlorophenyl)-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide
CID 32746543
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 1090625
N-cyclopropyl-N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]methanesulfonamide
CID 113136310
ethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate
CID 2899671
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
2-(3-chloro-N-methylsulfonylanilino)-N,N-dimethylacetamide
CID 846764
[3-(dimethylamino)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6213753
N-(3-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 4212038
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-(3-chlorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]methanesulfonamide (CID 99150501) is N-(3-chlorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]methanesulfonamide is CS(=O)(=O)N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]methanesulfonamide?
The InChIKey is AEWADQGOYJHBLH-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c1-30(28,29)26(21-11-5-10-20(23)17-21)18-22(27)25-15-13-24(14-16-25)12-6-9-19-7-3-2-4-8-19/h2-11,17H,12-16,18H2,1H3/b9-6+.
What are the key properties of N-(3-chlorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]methanesulfonamide?
N-(3-chlorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]methanesulfonamide has a molecular weight of 447.99 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 99150501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).