2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(2,3,4,6-tetrafluoro-5-methylsulfonylphenyl)piperazin-1-yl]ethanone

C19H17Cl2F4N3O4S — CID 167080302

IUPAC2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(2,3,4,6-tetrafluoro-5-methylsulfonylphenyl)piperazin-1-yl]ethanone
SMILESCS(=O)(=O)c1c(F)c(F)c(F)c(N2CCN(C(=O)CNc3cc(Cl)c(Cl)cc3O)CC2)c1F
InChIInChI=1S/C19H17Cl2F4N3O4S/c1-33(31,32)19-16(24)14(22)15(23)18(17(19)25)28-4-2-27(3-5-28)13(30)8-26-11-6-9(20)10(21)7-12(11)29/h6-7,26,29H,2-5,8H2,1H3
InChIKeyJERLVAJWNAUDBC-UHFFFAOYSA-N
MW530.33 g/mol
LogP3.42
Rot. Bonds5

About 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(2,3,4,6-tetrafluoro-5-methylsulfonylphenyl)piperazin-1-yl]ethanone

2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(2,3,4,6-tetrafluoro-5-methylsulfonylphenyl)piperazin-1-yl]ethanone (PubChem CID 167080302) has the molecular formula C19H17Cl2F4N3O4S and a molecular weight of 530.33 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(2,3,4,6-tetrafluoro-5-methylsulfonylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(2,3,4,6-tetrafluoro-5-methylsulfonylphenyl)piperazin-1-yl]ethanone
PubChem CID167080302
Molecular FormulaC19H17Cl2F4N3O4S
Molecular Weight530.33 g/mol
Exact Mass529.03
IUPAC Name2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(2,3,4,6-tetrafluoro-5-methylsulfonylphenyl)piperazin-1-yl]ethanone
SMILESCS(=O)(=O)c1c(F)c(F)c(F)c(N2CCN(C(=O)CNc3cc(Cl)c(Cl)cc3O)CC2)c1F
InChIInChI=1S/C19H17Cl2F4N3O4S/c1-33(31,32)19-16(24)14(22)15(23)18(17(19)25)28-4-2-27(3-5-28)13(30)8-26-11-6-9(20)10(21)7-12(11)29/h6-7,26,29H,2-5,8H2,1H3
InChIKeyJERLVAJWNAUDBC-UHFFFAOYSA-N
XLogP3.42
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.33
LogP ≤ 53.42
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-(2,3,4,6-tetrafluoro-5-methylsulfonylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(2,3,4,6-tetrafluoro-5-methylsulfonylphenyl)piperazin-1-yl]ethanone (CID 167080302) is 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(2,3,4,6-tetrafluoro-5-methylsulfonylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(2,3,4,6-tetrafluoro-5-methylsulfonylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(2,3,4,6-tetrafluoro-5-methylsulfonylphenyl)piperazin-1-yl]ethanone is CS(=O)(=O)c1c(F)c(F)c(F)c(N2CCN(C(=O)CNc3cc(Cl)c(Cl)cc3O)CC2)c1F.
What is the InChIKey of 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(2,3,4,6-tetrafluoro-5-methylsulfonylphenyl)piperazin-1-yl]ethanone?
The InChIKey is JERLVAJWNAUDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F4N3O4S/c1-33(31,32)19-16(24)14(22)15(23)18(17(19)25)28-4-2-27(3-5-28)13(30)8-26-11-6-9(20)10(21)7-12(11)29/h6-7,26,29H,2-5,8H2,1H3.
What are the key properties of 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(2,3,4,6-tetrafluoro-5-methylsulfonylphenyl)piperazin-1-yl]ethanone?
2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(2,3,4,6-tetrafluoro-5-methylsulfonylphenyl)piperazin-1-yl]ethanone has a molecular weight of 530.33 g/mol, XLogP of 3.42, 5 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-(2,3,4,6-tetrafluoro-5-methylsulfonylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 167080302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).