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

C12H18FN3O3S — CID 43501311

IUPAC2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
SMILESNc1cc(S(=O)(=O)N2CCN(CCO)CC2)ccc1F
InChIInChI=1S/C12H18FN3O3S/c13-11-2-1-10(9-12(11)14)20(18,19)16-5-3-15(4-6-16)7-8-17/h1-2,9,17H,3-8,14H2
InChIKeyPCXNMHYYIYRVFO-UHFFFAOYSA-N
MW303.36 g/mol
LogP-0.29
Rot. Bonds4

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

2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol (PubChem CID 43501311) has the molecular formula C12H18FN3O3S and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
PubChem CID43501311
Molecular FormulaC12H18FN3O3S
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
SMILESNc1cc(S(=O)(=O)N2CCN(CCO)CC2)ccc1F
InChIInChI=1S/C12H18FN3O3S/c13-11-2-1-10(9-12(11)14)20(18,19)16-5-3-15(4-6-16)7-8-17/h1-2,9,17H,3-8,14H2
InChIKeyPCXNMHYYIYRVFO-UHFFFAOYSA-N
XLogP-0.29
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(aminomethyl)-4-fluorophenyl]sulfonylpiperazin-1-yl]ethanol
CID 63288121
2-[4-(3-amino-4-ethylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501281
2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310097
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43392116
5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline
CID 61140255
2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501308
2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 107212399
methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 61126039
1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine
CID 63397139
5-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-fluoroaniline
CID 55215595
2-fluoro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline
CID 63605235
3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide
CID 43592174

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol (CID 43501311) is 2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol is Nc1cc(S(=O)(=O)N2CCN(CCO)CC2)ccc1F.
What is the InChIKey of 2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol?
The InChIKey is PCXNMHYYIYRVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3S/c13-11-2-1-10(9-12(11)14)20(18,19)16-5-3-15(4-6-16)7-8-17/h1-2,9,17H,3-8,14H2.
What are the key properties of 2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol?
2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol has a molecular weight of 303.36 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol is sourced from PubChem (CID 43501311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).