2-(4,5-dichloro-2-hydroxyanilino)-1-[4-[2,3,4,5-tetrafluoro-6-(fluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethanone

C19H16Cl2F5N3O5S — CID 167080357

IUPAC2-(4,5-dichloro-2-hydroxyanilino)-1-[4-[2,3,4,5-tetrafluoro-6-(fluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CNc1cc(Cl)c(Cl)cc1O)N1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2OCF)CC1
InChIInChI=1S/C19H16Cl2F5N3O5S/c20-9-5-11(12(30)6-10(9)21)27-7-13(31)28-1-3-29(4-2-28)35(32,33)19-17(26)15(24)14(23)16(25)18(19)34-8-22/h5-6,27,30H,1-4,7-8H2
InChIKeyHXHDKNZPDUTPQT-UHFFFAOYSA-N
MW564.32 g/mol
LogP3.51
Rot. Bonds7

About 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-[2,3,4,5-tetrafluoro-6-(fluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethanone

2-(4,5-dichloro-2-hydroxyanilino)-1-[4-[2,3,4,5-tetrafluoro-6-(fluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 167080357) has the molecular formula C19H16Cl2F5N3O5S and a molecular weight of 564.32 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-[2,3,4,5-tetrafluoro-6-(fluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4,5-dichloro-2-hydroxyanilino)-1-[4-[2,3,4,5-tetrafluoro-6-(fluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID167080357
Molecular FormulaC19H16Cl2F5N3O5S
Molecular Weight564.32 g/mol
Exact Mass563.01
IUPAC Name2-(4,5-dichloro-2-hydroxyanilino)-1-[4-[2,3,4,5-tetrafluoro-6-(fluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CNc1cc(Cl)c(Cl)cc1O)N1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2OCF)CC1
InChIInChI=1S/C19H16Cl2F5N3O5S/c20-9-5-11(12(30)6-10(9)21)27-7-13(31)28-1-3-29(4-2-28)35(32,33)19-17(26)15(24)14(23)16(25)18(19)34-8-22/h5-6,27,30H,1-4,7-8H2
InChIKeyHXHDKNZPDUTPQT-UHFFFAOYSA-N
XLogP3.51
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.32
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-[2,3,4,5-tetrafluoro-6-(fluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-[2,3,4,5-tetrafluoro-6-(fluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethanone (CID 167080357) is 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-[2,3,4,5-tetrafluoro-6-(fluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-[2,3,4,5-tetrafluoro-6-(fluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-[2,3,4,5-tetrafluoro-6-(fluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethanone is O=C(CNc1cc(Cl)c(Cl)cc1O)N1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2OCF)CC1.
What is the InChIKey of 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-[2,3,4,5-tetrafluoro-6-(fluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is HXHDKNZPDUTPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F5N3O5S/c20-9-5-11(12(30)6-10(9)21)27-7-13(31)28-1-3-29(4-2-28)35(32,33)19-17(26)15(24)14(23)16(25)18(19)34-8-22/h5-6,27,30H,1-4,7-8H2.
What are the key properties of 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-[2,3,4,5-tetrafluoro-6-(fluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethanone?
2-(4,5-dichloro-2-hydroxyanilino)-1-[4-[2,3,4,5-tetrafluoro-6-(fluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 564.32 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-[2,3,4,5-tetrafluoro-6-(fluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 167080357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).