(E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one

C19H17Cl2FN2O3S — CID 26778338

IUPAC(E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(F)c1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C19H17Cl2FN2O3S/c20-16-5-2-6-17(21)19(16)28(26,27)24-11-9-23(10-12-24)18(25)8-7-14-3-1-4-15(22)13-14/h1-8,13H,9-12H2/b8-7+
InChIKeyYBRGKJUMQZNZRV-BQYQJAHWSA-N
MW443.33 g/mol
LogP3.68
Rot. Bonds4

About (E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one

(E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one (PubChem CID 26778338) has the molecular formula C19H17Cl2FN2O3S and a molecular weight of 443.33 g/mol. Its IUPAC name is (E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
PubChem CID26778338
Molecular FormulaC19H17Cl2FN2O3S
Molecular Weight443.33 g/mol
Exact Mass442.03
IUPAC Name(E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(F)c1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C19H17Cl2FN2O3S/c20-16-5-2-6-17(21)19(16)28(26,27)24-11-9-23(10-12-24)18(25)8-7-14-3-1-4-15(22)13-14/h1-8,13H,9-12H2/b8-7+
InChIKeyYBRGKJUMQZNZRV-BQYQJAHWSA-N
XLogP3.68
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 53.68
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-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6214197
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 6215578
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
(E)-3-(2-chlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6215005
(E)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 60592003
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7958565
ethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate
CID 2676093
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 6213489
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 4805757
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
1-[3-(3-fluorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034563
(E)-3-(4-chlorophenyl)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 27676791

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one (CID 26778338) is (E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc(F)c1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of (E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
The InChIKey is YBRGKJUMQZNZRV-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H17Cl2FN2O3S/c20-16-5-2-6-17(21)19(16)28(26,27)24-11-9-23(10-12-24)18(25)8-7-14-3-1-4-15(22)13-14/h1-8,13H,9-12H2/b8-7+.
What are the key properties of (E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one has a molecular weight of 443.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 26778338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).