2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide

C21H27F2N5O4S — CID 89483502

IUPAC2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CCN(C3(CNC(=O)c4c(F)cccc4F)CCOCC3)CC2)c1
InChIInChI=1S/C21H27F2N5O4S/c1-26-13-18(25-15-26)33(30,31)28-9-7-27(8-10-28)21(5-11-32-12-6-21)14-24-20(29)19-16(22)3-2-4-17(19)23/h2-4,13,15H,5-12,14H2,1H3,(H,24,29)
InChIKeyBUFBZMDLMWYJQW-UHFFFAOYSA-N
MW483.54 g/mol
LogP0.98
Rot. Bonds6

About 2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide

2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide (PubChem CID 89483502) has the molecular formula C21H27F2N5O4S and a molecular weight of 483.54 g/mol. Its IUPAC name is 2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide
PubChem CID89483502
Molecular FormulaC21H27F2N5O4S
Molecular Weight483.54 g/mol
Exact Mass483.18
IUPAC Name2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CCN(C3(CNC(=O)c4c(F)cccc4F)CCOCC3)CC2)c1
InChIInChI=1S/C21H27F2N5O4S/c1-26-13-18(25-15-26)33(30,31)28-9-7-27(8-10-28)21(5-11-32-12-6-21)14-24-20(29)19-16(22)3-2-4-17(19)23/h2-4,13,15H,5-12,14H2,1H3,(H,24,29)
InChIKeyBUFBZMDLMWYJQW-UHFFFAOYSA-N
XLogP0.98
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-dimethyl-N-[[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide
CID 89483503
1-(2,6-difluorophenyl)-3-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-3-yl]propan-1-one;hydrochloride
CID 161199701
2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide
CID 54764014
2,4-dimethyl-N-[[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide
CID 89482813
3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;hydrochloride
CID 160670109
N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
CID 155542972
2-chloro-6-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-3-methylbenzamide
CID 59164303
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,6-difluorobenzamide
CID 71582799
2,6-difluoro-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 94667443
2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide
CID 71719907
1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one
CID 58561709
3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
CID 89482447

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide (CID 89483502) is 2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide is Cn1cnc(S(=O)(=O)N2CCN(C3(CNC(=O)c4c(F)cccc4F)CCOCC3)CC2)c1.
What is the InChIKey of 2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide?
The InChIKey is BUFBZMDLMWYJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O4S/c1-26-13-18(25-15-26)33(30,31)28-9-7-27(8-10-28)21(5-11-32-12-6-21)14-24-20(29)19-16(22)3-2-4-17(19)23/h2-4,13,15H,5-12,14H2,1H3,(H,24,29).
What are the key properties of 2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide?
2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide has a molecular weight of 483.54 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide is sourced from PubChem (CID 89483502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).