2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]ethanone

C26H39ClF2N4O4S — CID 90768436

IUPAC2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCC(F)(F)C[C@H]1COCC(=O)N1CCN(CC2CCCN(C)C2)CC1
InChIInChI=1S/C26H39ClF2N4O4S/c1-20-5-3-7-23(27)25(20)38(35,36)33-10-8-26(28,29)15-22(33)18-37-19-24(34)32-13-11-31(12-14-32)17-21-6-4-9-30(2)16-21/h3,5,7,21-22H,4,6,8-19H2,1-2H3/t21?,22-/m0/s1
InChIKeyVKYVXAKECQLCCF-KEKNWZKVSA-N
MW577.14 g/mol
LogP2.94
Rot. Bonds8

About 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]ethanone

2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 90768436) has the molecular formula C26H39ClF2N4O4S and a molecular weight of 577.14 g/mol. Its IUPAC name is 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]ethanone
PubChem CID90768436
Molecular FormulaC26H39ClF2N4O4S
Molecular Weight577.14 g/mol
Exact Mass576.23
IUPAC Name2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCC(F)(F)C[C@H]1COCC(=O)N1CCN(CC2CCCN(C)C2)CC1
InChIInChI=1S/C26H39ClF2N4O4S/c1-20-5-3-7-23(27)25(20)38(35,36)33-10-8-26(28,29)15-22(33)18-37-19-24(34)32-13-11-31(12-14-32)17-21-6-4-9-30(2)16-21/h3,5,7,21-22H,4,6,8-19H2,1-2H3/t21?,22-/m0/s1
InChIKeyVKYVXAKECQLCCF-KEKNWZKVSA-N
XLogP2.94
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.14
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(1-Methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
CID 24945730
1-[4-(1-Methylpiperidin-4-yl)piperazin-1-yl]-2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
CID 25114078
2-[[1-[2-Chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 67453896
2-[[1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 67453905
2-[[1-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 67454423
2-[[1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone
CID 67455153
2-[[1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 67455408
2-[[1-(4-Fluoro-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 67455711
1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[[(3S)-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholin-3-yl]methoxy]ethanone
CID 71057218
2-[[1-[2,5-Bis(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 87407483
2-[[(2S)-4,4-difluoro-1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 90757808
2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-3-ylpropyl)piperazin-1-yl]ethanone
CID 90821179

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]ethanone (CID 90768436) is 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]ethanone is Cc1cccc(Cl)c1S(=O)(=O)N1CCC(F)(F)C[C@H]1COCC(=O)N1CCN(CC2CCCN(C)C2)CC1.
What is the InChIKey of 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is VKYVXAKECQLCCF-KEKNWZKVSA-N. The full InChI is InChI=1S/C26H39ClF2N4O4S/c1-20-5-3-7-23(27)25(20)38(35,36)33-10-8-26(28,29)15-22(33)18-37-19-24(34)32-13-11-31(12-14-32)17-21-6-4-9-30(2)16-21/h3,5,7,21-22H,4,6,8-19H2,1-2H3/t21?,22-/m0/s1.
What are the key properties of 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]ethanone?
2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 577.14 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90768436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).