2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride

C20H28Cl2F3N3O3S — CID 155546926

IUPAC2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride
SMILESCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(F)cc3Cl)CCC(F)(F)CC2)CC1.Cl
InChIInChI=1S/C20H27ClF3N3O3S.ClH/c1-2-31(29,30)27-11-9-26(10-12-27)19(5-7-20(23,24)8-6-19)14-25-18(28)16-4-3-15(22)13-17(16)21;/h3-4,13H,2,5-12,14H2,1H3,(H,25,28);1H
InChIKeyWWRVXNJYDDALSK-UHFFFAOYSA-N
MW518.43 g/mol
LogP3.55
Rot. Bonds6

About 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride

2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride (PubChem CID 155546926) has the molecular formula C20H28Cl2F3N3O3S and a molecular weight of 518.43 g/mol. Its IUPAC name is 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride
PubChem CID155546926
Molecular FormulaC20H28Cl2F3N3O3S
Molecular Weight518.43 g/mol
Exact Mass517.12
IUPAC Name2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride
SMILESCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(F)cc3Cl)CCC(F)(F)CC2)CC1.Cl
InChIInChI=1S/C20H27ClF3N3O3S.ClH/c1-2-31(29,30)27-11-9-26(10-12-27)19(5-7-20(23,24)8-6-19)14-25-18(28)16-4-3-15(22)13-17(16)21;/h3-4,13H,2,5-12,14H2,1H3,(H,25,28);1H
InChIKeyWWRVXNJYDDALSK-UHFFFAOYSA-N
XLogP3.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide
CID 54764014
3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
CID 89482447
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
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
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,6-difluorobenzamide
CID 71582799
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-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide
CID 71719907
2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide
CID 89482358

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride?
The IUPAC name of 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride (CID 155546926) is 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride.
What is the SMILES notation for 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride?
The canonical SMILES for 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride is CCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(F)cc3Cl)CCC(F)(F)CC2)CC1.Cl.
What is the InChIKey of 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride?
The InChIKey is WWRVXNJYDDALSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClF3N3O3S.ClH/c1-2-31(29,30)27-11-9-26(10-12-27)19(5-7-20(23,24)8-6-19)14-25-18(28)16-4-3-15(22)13-17(16)21;/h3-4,13H,2,5-12,14H2,1H3,(H,25,28);1H.
What are the key properties of 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride?
2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride has a molecular weight of 518.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-fluorobenzamide;hydrochloride is sourced from PubChem (CID 155546926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).