1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine

C26H25ClF4N2O4S — CID 46099213

IUPAC1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H25ClF4N2O4S/c27-19-6-4-18(5-7-19)25(36-17-22-23(28)2-1-3-24(22)29)16-32-12-14-33(15-13-32)38(34,35)21-10-8-20(9-11-21)37-26(30)31/h1-11,25-26H,12-17H2
InChIKeyBVUOPLPEFTZRGU-UHFFFAOYSA-N
MW573.01 g/mol
LogP5.48
Rot. Bonds10

About 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine

1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine (PubChem CID 46099213) has the molecular formula C26H25ClF4N2O4S and a molecular weight of 573.01 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine
PubChem CID46099213
Molecular FormulaC26H25ClF4N2O4S
Molecular Weight573.01 g/mol
Exact Mass572.12
IUPAC Name1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H25ClF4N2O4S/c27-19-6-4-18(5-7-19)25(36-17-22-23(28)2-1-3-24(22)29)16-32-12-14-33(15-13-32)38(34,35)21-10-8-20(9-11-21)37-26(30)31/h1-11,25-26H,12-17H2
InChIKeyBVUOPLPEFTZRGU-UHFFFAOYSA-N
XLogP5.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.01
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Chloro-benzyl)-4-(4-methoxy-benzenesulfonyl)-piperazine
CID 651944
3-fluoro-4-methoxy-N-[2-(2-phenylmorpholin-4-yl)ethyl]benzene-1-sulfonamide
CID 16892706
4-((3-Fluoro-4-methoxyphenyl)sulfonyl)-2-phenylmorpholine
CID 16895256
{2-[(R)-2-phenyl-4-morpholinyl]ethyl}(3-fluoro-4-methoxyphenylsulfonyl)amine
CID 30851081
3-chloro-4-methoxy-N-(2-(2-phenylmorpholino)ethyl)benzenesulfonamide
CID 16892737
4-(3-Chloro-4-methoxybenzenesulfonyl)-2-phenylmorpholine
CID 16895287
1-[2-(4-Chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 46092550
1-[2-(4-Chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 46092552
1-[2-(4-Chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 46092553
1-[2-[(3-Chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 46092559
1-[2-[(3-Chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 46092561
1-[2-(4-Chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 46098940

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine (CID 46099213) is 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine is O=S(=O)(c1ccc(OC(F)F)cc1)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine?
The InChIKey is BVUOPLPEFTZRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF4N2O4S/c27-19-6-4-18(5-7-19)25(36-17-22-23(28)2-1-3-24(22)29)16-32-12-14-33(15-13-32)38(34,35)21-10-8-20(9-11-21)37-26(30)31/h1-11,25-26H,12-17H2.
What are the key properties of 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine?
1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine has a molecular weight of 573.01 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine is sourced from PubChem (CID 46099213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).