5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide

C23H28ClN3O4S — CID 55563607

IUPAC5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)N2CCN(C(C)c3ccccc3Cl)CC2)ccc1OC
InChIInChI=1S/C23H28ClN3O4S/c1-17(19-6-4-5-7-20(19)24)26-12-14-27(15-13-26)23(28)11-9-18-8-10-21(31-3)22(16-18)32(29,30)25-2/h4-11,16-17,25H,12-15H2,1-3H3/b11-9+
InChIKeyBQTUBOMHJIDCJV-PKNBQFBNSA-N
MW478.01 g/mol
LogP3.18
Rot. Bonds7

About 5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide

5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide (PubChem CID 55563607) has the molecular formula C23H28ClN3O4S and a molecular weight of 478.01 g/mol. Its IUPAC name is 5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
PubChem CID55563607
Molecular FormulaC23H28ClN3O4S
Molecular Weight478.01 g/mol
Exact Mass477.15
IUPAC Name5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)N2CCN(C(C)c3ccccc3Cl)CC2)ccc1OC
InChIInChI=1S/C23H28ClN3O4S/c1-17(19-6-4-5-7-20(19)24)26-12-14-27(15-13-26)23(28)11-9-18-8-10-21(31-3)22(16-18)32(29,30)25-2/h4-11,16-17,25H,12-15H2,1-3H3/b11-9+
InChIKeyBQTUBOMHJIDCJV-PKNBQFBNSA-N
XLogP3.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 55564385
5-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
CID 26532538
5-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
CID 55965025
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 55421358
N-[1-(2-chlorophenyl)ethyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 51163493
methyl 2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 42946242
(E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 26872326
(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one
CID 87024440
(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 39498249
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
3-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide
CID 55650985
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide (CID 55563607) is 5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cc(/C=C/C(=O)N2CCN(C(C)c3ccccc3Cl)CC2)ccc1OC.
What is the InChIKey of 5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide?
The InChIKey is BQTUBOMHJIDCJV-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H28ClN3O4S/c1-17(19-6-4-5-7-20(19)24)26-12-14-27(15-13-26)23(28)11-9-18-8-10-21(31-3)22(16-18)32(29,30)25-2/h4-11,16-17,25H,12-15H2,1-3H3/b11-9+.
What are the key properties of 5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide?
5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide has a molecular weight of 478.01 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 55563607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).