2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide

C21H29Cl2F2N3O3S — CID 89482512

IUPAC2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(Cl)cccc3Cl)CCC(F)(F)CC2)CC1
InChIInChI=1S/C21H29Cl2F2N3O3S/c1-2-14-32(30,31)28-12-10-27(11-13-28)20(6-8-21(24,25)9-7-20)15-26-19(29)18-16(22)4-3-5-17(18)23/h3-5H,2,6-15H2,1H3,(H,26,29)
InChIKeyAYSMSDKXFYLPDG-UHFFFAOYSA-N
MW512.45 g/mol
LogP4.03
Rot. Bonds7

About 2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide

2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide (PubChem CID 89482512) has the molecular formula C21H29Cl2F2N3O3S and a molecular weight of 512.45 g/mol. Its IUPAC name is 2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
PubChem CID89482512
Molecular FormulaC21H29Cl2F2N3O3S
Molecular Weight512.45 g/mol
Exact Mass511.13
IUPAC Name2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(Cl)cccc3Cl)CCC(F)(F)CC2)CC1
InChIInChI=1S/C21H29Cl2F2N3O3S/c1-2-14-32(30,31)28-12-10-27(11-13-28)20(6-8-21(24,25)9-7-20)15-26-19(29)18-16(22)4-3-5-17(18)23/h3-5H,2,6-15H2,1H3,(H,26,29)
InChIKeyAYSMSDKXFYLPDG-UHFFFAOYSA-N
XLogP4.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide with MolForge

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Related Compounds

N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,6-difluorobenzamide
CID 71582799
N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
CID 155542972
3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
CID 89482447
2-chloro-4-cyclopropyl-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482699
1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561669
1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 157299313
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide
CID 89482997
2,6-dimethyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764523
2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride
CID 155546926
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
2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide
CID 54764431

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide (CID 89482512) is 2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide is CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(Cl)cccc3Cl)CCC(F)(F)CC2)CC1.
What is the InChIKey of 2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The InChIKey is AYSMSDKXFYLPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2F2N3O3S/c1-2-14-32(30,31)28-12-10-27(11-13-28)20(6-8-21(24,25)9-7-20)15-26-19(29)18-16(22)4-3-5-17(18)23/h3-5H,2,6-15H2,1H3,(H,26,29).
What are the key properties of 2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide has a molecular weight of 512.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide is sourced from PubChem (CID 89482512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).