2-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol

C12H17ClFN3O3S — CID 43501287

IUPAC2-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
SMILESNc1cc(Cl)c(F)c(S(=O)(=O)N2CCN(CCO)CC2)c1
InChIInChI=1S/C12H17ClFN3O3S/c13-10-7-9(15)8-11(12(10)14)21(19,20)17-3-1-16(2-4-17)5-6-18/h7-8,18H,1-6,15H2
InChIKeyHODFHHVJYHUTIZ-UHFFFAOYSA-N
MW337.80 g/mol
LogP0.36
Rot. Bonds4

About 2-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol

2-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol (PubChem CID 43501287) has the molecular formula C12H17ClFN3O3S and a molecular weight of 337.80 g/mol. Its IUPAC name is 2-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
PubChem CID43501287
Molecular FormulaC12H17ClFN3O3S
Molecular Weight337.80 g/mol
Exact Mass337.07
IUPAC Name2-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
SMILESNc1cc(Cl)c(F)c(S(=O)(=O)N2CCN(CCO)CC2)c1
InChIInChI=1S/C12H17ClFN3O3S/c13-10-7-9(15)8-11(12(10)14)21(19,20)17-3-1-16(2-4-17)5-6-18/h7-8,18H,1-6,15H2
InChIKeyHODFHHVJYHUTIZ-UHFFFAOYSA-N
XLogP0.36
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol (CID 43501287) is 2-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol is Nc1cc(Cl)c(F)c(S(=O)(=O)N2CCN(CCO)CC2)c1.
What is the InChIKey of 2-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol?
The InChIKey is HODFHHVJYHUTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3O3S/c13-10-7-9(15)8-11(12(10)14)21(19,20)17-3-1-16(2-4-17)5-6-18/h7-8,18H,1-6,15H2.
What are the key properties of 2-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol?
2-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol has a molecular weight of 337.80 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol is sourced from PubChem (CID 43501287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).