2-[[(2S)-4,4-difluoro-1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone

C24H33Cl3F2N4O4S — CID 90757808

IUPAC2-[[(2S)-4,4-difluoro-1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
SMILESCN1CCN(C2CCN(C(=O)COC[C@@H]3CC(F)(F)CCN3S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)CC1
InChIInChI=1S/C24H33Cl3F2N4O4S/c1-30-8-10-31(11-9-30)18-2-5-32(6-3-18)22(34)16-37-15-19-14-24(28,29)4-7-33(19)38(35,36)23-20(26)12-17(25)13-21(23)27/h12-13,18-19H,2-11,14-16H2,1H3/t19-/m0/s1
InChIKeyMQDPVEAVPDPTDP-IBGZPJMESA-N
MW617.97 g/mol
LogP3.69
Rot. Bonds7

About 2-[[(2S)-4,4-difluoro-1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone

2-[[(2S)-4,4-difluoro-1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone (PubChem CID 90757808) has the molecular formula C24H33Cl3F2N4O4S and a molecular weight of 617.97 g/mol. Its IUPAC name is 2-[[(2S)-4,4-difluoro-1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(2S)-4,4-difluoro-1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
PubChem CID90757808
Molecular FormulaC24H33Cl3F2N4O4S
Molecular Weight617.97 g/mol
Exact Mass616.13
IUPAC Name2-[[(2S)-4,4-difluoro-1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
SMILESCN1CCN(C2CCN(C(=O)COC[C@@H]3CC(F)(F)CCN3S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)CC1
InChIInChI=1S/C24H33Cl3F2N4O4S/c1-30-8-10-31(11-9-30)18-2-5-32(6-3-18)22(34)16-37-15-19-14-24(28,29)4-7-33(19)38(35,36)23-20(26)12-17(25)13-21(23)27/h12-13,18-19H,2-11,14-16H2,1H3/t19-/m0/s1
InChIKeyMQDPVEAVPDPTDP-IBGZPJMESA-N
XLogP3.69
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.97
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4,4-difluoro-1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 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) is 2-[[(2S)-4,4-difluoro-1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[(2S)-4,4-difluoro-1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[[(2S)-4,4-difluoro-1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone is CN1CCN(C2CCN(C(=O)COC[C@@H]3CC(F)(F)CCN3S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)CC1.
What is the InChIKey of 2-[[(2S)-4,4-difluoro-1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
The InChIKey is MQDPVEAVPDPTDP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H33Cl3F2N4O4S/c1-30-8-10-31(11-9-30)18-2-5-32(6-3-18)22(34)16-37-15-19-14-24(28,29)4-7-33(19)38(35,36)23-20(26)12-17(25)13-21(23)27/h12-13,18-19H,2-11,14-16H2,1H3/t19-/m0/s1.
What are the key properties of 2-[[(2S)-4,4-difluoro-1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone?
2-[[(2S)-4,4-difluoro-1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone has a molecular weight of 617.97 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4,4-difluoro-1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 90757808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).