2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone

C25H36Cl2F2N4O4S — CID 91419119

IUPAC2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
SMILESCc1cc(Cl)cc(Cl)c1S(=O)(=O)N1CCC(F)(F)C[C@H]1COCC(=O)N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C25H36Cl2F2N4O4S/c1-18-13-19(26)14-22(27)24(18)38(35,36)33-8-5-25(28,29)15-21(33)16-37-17-23(34)32-6-3-20(4-7-32)31-11-9-30(2)10-12-31/h13-14,20-21H,3-12,15-17H2,1-2H3/t21-/m0/s1
InChIKeyJHCCCZFAZOAFMQ-NRFANRHFSA-N
MW597.56 g/mol
LogP3.35
Rot. Bonds7

About 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone

2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone (PubChem CID 91419119) has the molecular formula C25H36Cl2F2N4O4S and a molecular weight of 597.56 g/mol. Its IUPAC name is 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
PubChem CID91419119
Molecular FormulaC25H36Cl2F2N4O4S
Molecular Weight597.56 g/mol
Exact Mass596.18
IUPAC Name2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
SMILESCc1cc(Cl)cc(Cl)c1S(=O)(=O)N1CCC(F)(F)C[C@H]1COCC(=O)N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C25H36Cl2F2N4O4S/c1-18-13-19(26)14-22(27)24(18)38(35,36)33-8-5-25(28,29)15-21(33)16-37-17-23(34)32-6-3-20(4-7-32)31-11-9-30(2)10-12-31/h13-14,20-21H,3-12,15-17H2,1-2H3/t21-/m0/s1
InChIKeyJHCCCZFAZOAFMQ-NRFANRHFSA-N
XLogP3.35
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.56
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
CID 91169489
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 67454318
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 71165938
1-[4-(azonan-1-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]ethanone
CID 143534348
2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
CID 90720393
2-[[(3S)-4-(2,4-dichloro-6-methylphenyl)sulfonylmorpholin-3-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanone
CID 90733422
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 67454278
2,4-dichloro-6-methoxy-N-methyl-N-[2-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
CID 11330111
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 67453807
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone
CID 67455485
2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 46909278
1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone
CID 71057218

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone (CID 91419119) is 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone is Cc1cc(Cl)cc(Cl)c1S(=O)(=O)N1CCC(F)(F)C[C@H]1COCC(=O)N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
The InChIKey is JHCCCZFAZOAFMQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H36Cl2F2N4O4S/c1-18-13-19(26)14-22(27)24(18)38(35,36)33-8-5-25(28,29)15-21(33)16-37-17-23(34)32-6-3-20(4-7-32)31-11-9-30(2)10-12-31/h13-14,20-21H,3-12,15-17H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone has a molecular weight of 597.56 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 91419119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).