1-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one

C20H20BrClN2O4S — CID 4881951

IUPAC1-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C=CC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C20H20BrClN2O4S/c1-28-18-5-3-2-4-15(18)6-9-20(25)23-10-12-24(13-11-23)29(26,27)19-8-7-16(21)14-17(19)22/h2-9,14H,10-13H2,1H3
InChIKeyQNGSHDBQBOTKLU-UHFFFAOYSA-N
MW499.81 g/mol
LogP3.66
Rot. Bonds5

About 1-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one

1-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 4881951) has the molecular formula C20H20BrClN2O4S and a molecular weight of 499.81 g/mol. Its IUPAC name is 1-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID4881951
Molecular FormulaC20H20BrClN2O4S
Molecular Weight499.81 g/mol
Exact Mass498.00
IUPAC Name1-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C=CC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C20H20BrClN2O4S/c1-28-18-5-3-2-4-15(18)6-9-20(25)23-10-12-24(13-11-23)29(26,27)19-8-7-16(21)14-17(19)22/h2-9,14H,10-13H2,1H3
InChIKeyQNGSHDBQBOTKLU-UHFFFAOYSA-N
XLogP3.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.81
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 55341587
3-(5-bromo-2-methoxyphenyl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 73392592
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 17488102
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388
6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 71843378
(E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 26872326
2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679935
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 26756650
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 74491221

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one (CID 4881951) is 1-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1C=CC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1.
What is the InChIKey of 1-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is QNGSHDBQBOTKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN2O4S/c1-28-18-5-3-2-4-15(18)6-9-20(25)23-10-12-24(13-11-23)29(26,27)19-8-7-16(21)14-17(19)22/h2-9,14H,10-13H2,1H3.
What are the key properties of 1-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
1-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 499.81 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 4881951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).