4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide

C17H24ClN3O3S — CID 55527087

IUPAC4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H24ClN3O3S/c1-3-20(4-2)25(23,24)21-12-10-19(11-13-21)17(22)9-8-15-6-5-7-16(18)14-15/h5-9,14H,3-4,10-13H2,1-2H3/b9-8+
InChIKeyODDYGKLIFYKUGS-CMDGGOBGSA-N
MW385.92 g/mol
LogP2.08
Rot. Bonds6

About 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide

4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide (PubChem CID 55527087) has the molecular formula C17H24ClN3O3S and a molecular weight of 385.92 g/mol. Its IUPAC name is 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide
PubChem CID55527087
Molecular FormulaC17H24ClN3O3S
Molecular Weight385.92 g/mol
Exact Mass385.12
IUPAC Name4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H24ClN3O3S/c1-3-20(4-2)25(23,24)21-12-10-19(11-13-21)17(22)9-8-15-6-5-7-16(18)14-15/h5-9,14H,3-4,10-13H2,1-2H3/b9-8+
InChIKeyODDYGKLIFYKUGS-CMDGGOBGSA-N
XLogP2.08
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 52.08
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)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 8924571
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 4220867
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108932482
3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78780077
(E)-3-(3-chlorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]prop-2-en-1-one
CID 6058638
N,N-diethyl-4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-sulfonamide
CID 55616048
3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778
(E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9228502
N-(3-chlorophenyl)-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide
CID 17426375
(E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 26778338

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide (CID 55527087) is 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide?
The InChIKey is ODDYGKLIFYKUGS-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H24ClN3O3S/c1-3-20(4-2)25(23,24)21-12-10-19(11-13-21)17(22)9-8-15-6-5-7-16(18)14-15/h5-9,14H,3-4,10-13H2,1-2H3/b9-8+.
What are the key properties of 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide?
4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide has a molecular weight of 385.92 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide is sourced from PubChem (CID 55527087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).