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

C18H24Cl2N4O4S — CID 86278955

IUPAC2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(1-ethenylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone
SMILESC=CS(=O)(=O)N1CCC(N2CCN(C(=O)CNc3cc(Cl)c(Cl)cc3O)CC2)C1
InChIInChI=1S/C18H24Cl2N4O4S/c1-2-29(27,28)24-4-3-13(12-24)22-5-7-23(8-6-22)18(26)11-21-16-9-14(19)15(20)10-17(16)25/h2,9-10,13,21,25H,1,3-8,11-12H2
InChIKeyHWELXGMFHRBDJT-UHFFFAOYSA-N
MW463.39 g/mol
LogP1.80
Rot. Bonds6

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

2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(1-ethenylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone (PubChem CID 86278955) has the molecular formula C18H24Cl2N4O4S and a molecular weight of 463.39 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(1-ethenylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(1-ethenylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone
PubChem CID86278955
Molecular FormulaC18H24Cl2N4O4S
Molecular Weight463.39 g/mol
Exact Mass462.09
IUPAC Name2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(1-ethenylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone
SMILESC=CS(=O)(=O)N1CCC(N2CCN(C(=O)CNc3cc(Cl)c(Cl)cc3O)CC2)C1
InChIInChI=1S/C18H24Cl2N4O4S/c1-2-29(27,28)24-4-3-13(12-24)22-5-7-23(8-6-22)18(26)11-21-16-9-14(19)15(20)10-17(16)25/h2,9-10,13,21,25H,1,3-8,11-12H2
InChIKeyHWELXGMFHRBDJT-UHFFFAOYSA-N
XLogP1.80
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(1-ethenylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(1-ethenylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone (CID 86278955) is 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(1-ethenylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(1-ethenylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(1-ethenylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone is C=CS(=O)(=O)N1CCC(N2CCN(C(=O)CNc3cc(Cl)c(Cl)cc3O)CC2)C1.
What is the InChIKey of 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(1-ethenylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone?
The InChIKey is HWELXGMFHRBDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N4O4S/c1-2-29(27,28)24-4-3-13(12-24)22-5-7-23(8-6-22)18(26)11-21-16-9-14(19)15(20)10-17(16)25/h2,9-10,13,21,25H,1,3-8,11-12H2.
What are the key properties of 2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(1-ethenylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone?
2-(4,5-dichloro-2-hydroxyanilino)-1-[4-(1-ethenylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone has a molecular weight of 463.39 g/mol, XLogP of 1.80, 6 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-(1-ethenylsulfonylpyrrolidin-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 86278955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).