3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide

C20H26ClF4N3O3S — CID 89482447

IUPAC3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
SMILESCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)ccc(Cl)c3F)CCC(F)(F)CC2)CC1
InChIInChI=1S/C20H26ClF4N3O3S/c1-2-32(30,31)28-11-9-27(10-12-28)19(5-7-20(24,25)8-6-19)13-26-18(29)16-15(22)4-3-14(21)17(16)23/h3-4H,2,5-13H2,1H3,(H,26,29)
InChIKeyALKLCODNZDMOAP-UHFFFAOYSA-N
MW499.96 g/mol
LogP3.26
Rot. Bonds6

About 3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide

3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide (PubChem CID 89482447) has the molecular formula C20H26ClF4N3O3S and a molecular weight of 499.96 g/mol. Its IUPAC name is 3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
PubChem CID89482447
Molecular FormulaC20H26ClF4N3O3S
Molecular Weight499.96 g/mol
Exact Mass499.13
IUPAC Name3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
SMILESCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)ccc(Cl)c3F)CCC(F)(F)CC2)CC1
InChIInChI=1S/C20H26ClF4N3O3S/c1-2-32(30,31)28-11-9-27(10-12-28)19(5-7-20(24,25)8-6-19)13-26-18(29)16-15(22)4-3-14(21)17(16)23/h3-4H,2,5-13H2,1H3,(H,26,29)
InChIKeyALKLCODNZDMOAP-UHFFFAOYSA-N
XLogP3.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide with MolForge

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Related Compounds

N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
CID 155542972
2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride
CID 155546926
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,6-difluorobenzamide
CID 71582799
2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482512
2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide
CID 89482488
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide
CID 89482997
2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide
CID 162589871
2-chloro-4-cyclopropyl-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482699
2-chloro-N-[[4,4-difluoro-1-[4-[(2-methylidene-3H-diazet-2-ium-4-yl)sulfonyl]piperazin-1-yl]cyclohexyl]methyl]-4,5-difluorobenzamide
CID 123214031
2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide
CID 89482358
2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide
CID 71719907
2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide
CID 54764014

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide?
The IUPAC name of 3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide (CID 89482447) is 3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide.
What is the SMILES notation for 3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide?
The canonical SMILES for 3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide is CCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)ccc(Cl)c3F)CCC(F)(F)CC2)CC1.
What is the InChIKey of 3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide?
The InChIKey is ALKLCODNZDMOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF4N3O3S/c1-2-32(30,31)28-11-9-27(10-12-28)19(5-7-20(24,25)8-6-19)13-26-18(29)16-15(22)4-3-14(21)17(16)23/h3-4H,2,5-13H2,1H3,(H,26,29).
What are the key properties of 3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide?
3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide has a molecular weight of 499.96 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide is sourced from PubChem (CID 89482447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).