(3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone

C19H19ClF2N2O5S — CID 38565027

IUPAC(3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc(Cl)c1OC
InChIInChI=1S/C19H19ClF2N2O5S/c1-28-16-11-12(10-13(20)17(16)29-2)19(25)23-6-8-24(9-7-23)30(26,27)18-14(21)4-3-5-15(18)22/h3-5,10-11H,6-9H2,1-2H3
InChIKeyZTZILVZOGQTDCS-UHFFFAOYSA-N
MW460.89 g/mol
LogP2.78
Rot. Bonds5

About (3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone

(3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 38565027) has the molecular formula C19H19ClF2N2O5S and a molecular weight of 460.89 g/mol. Its IUPAC name is (3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID38565027
Molecular FormulaC19H19ClF2N2O5S
Molecular Weight460.89 g/mol
Exact Mass460.07
IUPAC Name(3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc(Cl)c1OC
InChIInChI=1S/C19H19ClF2N2O5S/c1-28-16-11-12(10-13(20)17(16)29-2)19(25)23-6-8-24(9-7-23)30(26,27)18-14(21)4-3-5-15(18)22/h3-5,10-11H,6-9H2,1-2H3
InChIKeyZTZILVZOGQTDCS-UHFFFAOYSA-N
XLogP2.78
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 55586732
[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
CID 31368126
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 108544165
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279
(4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4824145
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 17483441
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
(3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55704253
(4-methylsulfonylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1148012
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-thiophen-3-ylmethanone
CID 17485336
(3-bromophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 34518015
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 17476571

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 38565027) is (3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc(Cl)c1OC.
What is the InChIKey of (3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is ZTZILVZOGQTDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2O5S/c1-28-16-11-12(10-13(20)17(16)29-2)19(25)23-6-8-24(9-7-23)30(26,27)18-14(21)4-3-5-15(18)22/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of (3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
(3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 460.89 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 38565027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).