N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide

C21H29F4N3O3S — CID 89482997

IUPACN-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(F)cc3F)CCC(F)(F)CC2)CC1
InChIInChI=1S/C21H29F4N3O3S/c1-2-13-32(30,31)28-11-9-27(10-12-28)20(5-7-21(24,25)8-6-20)15-26-19(29)17-4-3-16(22)14-18(17)23/h3-4,14H,2,5-13,15H2,1H3,(H,26,29)
InChIKeyNDOFMSDUMFXXMI-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.00
Rot. Bonds7

About N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide

N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide (PubChem CID 89482997) has the molecular formula C21H29F4N3O3S and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide
PubChem CID89482997
Molecular FormulaC21H29F4N3O3S
Molecular Weight479.54 g/mol
Exact Mass479.19
IUPAC NameN-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(F)cc3F)CCC(F)(F)CC2)CC1
InChIInChI=1S/C21H29F4N3O3S/c1-2-13-32(30,31)28-11-9-27(10-12-28)20(5-7-21(24,25)8-6-20)15-26-19(29)17-4-3-16(22)14-18(17)23/h3-4,14H,2,5-13,15H2,1H3,(H,26,29)
InChIKeyNDOFMSDUMFXXMI-UHFFFAOYSA-N
XLogP3.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide with MolForge

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Related Compounds

N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,6-difluorobenzamide
CID 71582799
2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride
CID 155546926
2-chloro-4-cyclopropyl-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482699
N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
CID 155542972
2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482512
3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
CID 89482447
4-chloro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764258
1-(4-chloro-2-fluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561798
2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide
CID 71719907
2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide
CID 89482488
1-(2,6-difluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561656
3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide
CID 154337816

Frequently Asked Questions

What is the IUPAC name of N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide?
The IUPAC name of N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide (CID 89482997) is N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide is CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(F)cc3F)CCC(F)(F)CC2)CC1.
What is the InChIKey of N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide?
The InChIKey is NDOFMSDUMFXXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F4N3O3S/c1-2-13-32(30,31)28-11-9-27(10-12-28)20(5-7-21(24,25)8-6-20)15-26-19(29)17-4-3-16(22)14-18(17)23/h3-4,14H,2,5-13,15H2,1H3,(H,26,29).
What are the key properties of N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide?
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide has a molecular weight of 479.54 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide is sourced from PubChem (CID 89482997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).