2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide

C22H31Cl2F2N3O4S — CID 89482358

IUPAC2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide
SMILESCC(O)CS(=O)(=O)N1CCN(C2(CCNC(=O)c3ccc(Cl)cc3Cl)CCC(F)(F)CC2)CC1
InChIInChI=1S/C22H31Cl2F2N3O4S/c1-16(30)15-34(32,33)29-12-10-28(11-13-29)21(4-6-22(25,26)7-5-21)8-9-27-20(31)18-3-2-17(23)14-19(18)24/h2-3,14,16,30H,4-13,15H2,1H3,(H,27,31)
InChIKeyPFIJQMAZRDNSFT-UHFFFAOYSA-N
MW542.48 g/mol
LogP3.39
Rot. Bonds8

About 2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide

2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide (PubChem CID 89482358) has the molecular formula C22H31Cl2F2N3O4S and a molecular weight of 542.48 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide
PubChem CID89482358
Molecular FormulaC22H31Cl2F2N3O4S
Molecular Weight542.48 g/mol
Exact Mass541.14
IUPAC Name2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide
SMILESCC(O)CS(=O)(=O)N1CCN(C2(CCNC(=O)c3ccc(Cl)cc3Cl)CCC(F)(F)CC2)CC1
InChIInChI=1S/C22H31Cl2F2N3O4S/c1-16(30)15-34(32,33)29-12-10-28(11-13-29)21(4-6-22(25,26)7-5-21)8-9-27-20(31)18-3-2-17(23)14-19(18)24/h2-3,14,16,30H,4-13,15H2,1H3,(H,27,31)
InChIKeyPFIJQMAZRDNSFT-UHFFFAOYSA-N
XLogP3.39
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]-4-methylbenzamide
CID 162589871
1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561671
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
3-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
CID 89482447
1-(4-chloro-2-fluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561798
2-chloro-4-cyclopropyl-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482699
2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide
CID 71719907
2,4-dichloro-N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]benzamide
CID 16678874
N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,6-difluorobenzamide
CID 155542972
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide
CID 89482997
4-chloro-N-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2-methoxybenzamide
CID 91795547

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide (CID 89482358) is 2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide is CC(O)CS(=O)(=O)N1CCN(C2(CCNC(=O)c3ccc(Cl)cc3Cl)CCC(F)(F)CC2)CC1.
What is the InChIKey of 2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide?
The InChIKey is PFIJQMAZRDNSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31Cl2F2N3O4S/c1-16(30)15-34(32,33)29-12-10-28(11-13-29)21(4-6-22(25,26)7-5-21)8-9-27-20(31)18-3-2-17(23)14-19(18)24/h2-3,14,16,30H,4-13,15H2,1H3,(H,27,31).
What are the key properties of 2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide?
2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide has a molecular weight of 542.48 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[4,4-difluoro-1-[4-(2-hydroxypropylsulfonyl)piperazin-1-yl]cyclohexyl]ethyl]benzamide is sourced from PubChem (CID 89482358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).