1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone

C19H20Cl2N2O4S — CID 90740064

IUPAC1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2Oc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C19H20Cl2N2O4S/c1-13-3-4-18(27-17-11-15(20)10-16(21)12-17)19(9-13)28(25,26)23-7-5-22(6-8-23)14(2)24/h3-4,9-12H,5-8H2,1-2H3
InChIKeyPOKIUHPNJZDWAQ-UHFFFAOYSA-N
MW443.35 g/mol
LogP3.95
Rot. Bonds4

About 1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone

1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 90740064) has the molecular formula C19H20Cl2N2O4S and a molecular weight of 443.35 g/mol. Its IUPAC name is 1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID90740064
Molecular FormulaC19H20Cl2N2O4S
Molecular Weight443.35 g/mol
Exact Mass442.05
IUPAC Name1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2Oc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C19H20Cl2N2O4S/c1-13-3-4-18(27-17-11-15(20)10-16(21)12-17)19(9-13)28(25,26)23-7-5-22(6-8-23)14(2)24/h3-4,9-12H,5-8H2,1-2H3
InChIKeyPOKIUHPNJZDWAQ-UHFFFAOYSA-N
XLogP3.95
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol
CID 142218955
tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 59260784
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
4-(3,5-dichlorophenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
CID 59260923
1-[5-bromo-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazine
CID 59260730
[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 8799910
4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 161012862
(4-chlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674083
3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 59260893
ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 142218969
(2,5-dichlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27514595
cyclohexyl-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110347019

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone (CID 90740064) is 1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone is CC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2Oc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is POKIUHPNJZDWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O4S/c1-13-3-4-18(27-17-11-15(20)10-16(21)12-17)19(9-13)28(25,26)23-7-5-22(6-8-23)14(2)24/h3-4,9-12H,5-8H2,1-2H3.
What are the key properties of 1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone?
1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 443.35 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 90740064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).