6-amino-3-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenol

C13H20ClN3O4S — CID 67077102

IUPAC6-amino-3-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenol
SMILESCOCCN1CCN(S(=O)(=O)c2c(Cl)ccc(N)c2O)CC1
InChIInChI=1S/C13H20ClN3O4S/c1-21-9-8-16-4-6-17(7-5-16)22(19,20)13-10(14)2-3-11(15)12(13)18/h2-3,18H,4-9,15H2,1H3
InChIKeyRURZEFLJURUHOJ-UHFFFAOYSA-N
MW349.84 g/mol
LogP0.58
Rot. Bonds5

About 6-amino-3-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenol

6-amino-3-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenol (PubChem CID 67077102) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is 6-amino-3-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenol.

Molecular Properties

Compound Name6-amino-3-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenol
PubChem CID67077102
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC Name6-amino-3-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenol
SMILESCOCCN1CCN(S(=O)(=O)c2c(Cl)ccc(N)c2O)CC1
InChIInChI=1S/C13H20ClN3O4S/c1-21-9-8-16-4-6-17(7-5-16)22(19,20)13-10(14)2-3-11(15)12(13)18/h2-3,18H,4-9,15H2,1H3
InChIKeyRURZEFLJURUHOJ-UHFFFAOYSA-N
XLogP0.58
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenol?
The IUPAC name of 6-amino-3-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenol (CID 67077102) is 6-amino-3-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenol.
What is the SMILES notation for 6-amino-3-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenol?
The canonical SMILES for 6-amino-3-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenol is COCCN1CCN(S(=O)(=O)c2c(Cl)ccc(N)c2O)CC1.
What is the InChIKey of 6-amino-3-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenol?
The InChIKey is RURZEFLJURUHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O4S/c1-21-9-8-16-4-6-17(7-5-16)22(19,20)13-10(14)2-3-11(15)12(13)18/h2-3,18H,4-9,15H2,1H3.
What are the key properties of 6-amino-3-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenol?
6-amino-3-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenol has a molecular weight of 349.84 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenol is sourced from PubChem (CID 67077102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).