(E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

C21H22Cl2N2O5S — CID 26872326

IUPAC(E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1OC
InChIInChI=1S/C21H22Cl2N2O5S/c1-29-17-8-6-15(14-18(17)30-2)7-9-20(26)24-10-12-25(13-11-24)31(27,28)19-5-3-4-16(22)21(19)23/h3-9,14H,10-13H2,1-2H3/b9-7+
InChIKeyCBFBTCDKQZOFIK-VQHVLOKHSA-N
MW485.39 g/mol
LogP3.56
Rot. Bonds6

About (E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 26872326) has the molecular formula C21H22Cl2N2O5S and a molecular weight of 485.39 g/mol. Its IUPAC name is (E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID26872326
Molecular FormulaC21H22Cl2N2O5S
Molecular Weight485.39 g/mol
Exact Mass484.06
IUPAC Name(E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1OC
InChIInChI=1S/C21H22Cl2N2O5S/c1-29-17-8-6-15(14-18(17)30-2)7-9-20(26)24-10-12-25(13-11-24)31(27,28)19-5-3-4-16(22)21(19)23/h3-9,14H,10-13H2,1-2H3/b9-7+
InChIKeyCBFBTCDKQZOFIK-VQHVLOKHSA-N
XLogP3.56
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
3-(3,4-dimethoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 71843475
(E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 8924571
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
(Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 43982506
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 117054947
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
CID 27563167
(E)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 39443903
3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 71902676
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone
CID 27563113

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 26872326) is (E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1OC.
What is the InChIKey of (E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is CBFBTCDKQZOFIK-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5S/c1-29-17-8-6-15(14-18(17)30-2)7-9-20(26)24-10-12-25(13-11-24)31(27,28)19-5-3-4-16(22)21(19)23/h3-9,14H,10-13H2,1-2H3/b9-7+.
What are the key properties of (E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 485.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 26872326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).