2-(2-aminoethylsulfonyl)-2-fluoro-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C9H18FN3O5S2 — CID 162699548

IUPAC2-(2-aminoethylsulfonyl)-2-fluoro-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)C(F)S(=O)(=O)CCN)CC1
InChIInChI=1S/C9H18FN3O5S2/c1-19(15,16)13-5-3-12(4-6-13)9(14)8(10)20(17,18)7-2-11/h8H,2-7,11H2,1H3
InChIKeyZTLMEAGTWQGKSQ-UHFFFAOYSA-N
MW331.39 g/mol
LogP-2.24
Rot. Bonds5

About 2-(2-aminoethylsulfonyl)-2-fluoro-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-(2-aminoethylsulfonyl)-2-fluoro-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 162699548) has the molecular formula C9H18FN3O5S2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-(2-aminoethylsulfonyl)-2-fluoro-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-aminoethylsulfonyl)-2-fluoro-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID162699548
Molecular FormulaC9H18FN3O5S2
Molecular Weight331.39 g/mol
Exact Mass331.07
IUPAC Name2-(2-aminoethylsulfonyl)-2-fluoro-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)C(F)S(=O)(=O)CCN)CC1
InChIInChI=1S/C9H18FN3O5S2/c1-19(15,16)13-5-3-12(4-6-13)9(14)8(10)20(17,18)7-2-11/h8H,2-7,11H2,1H3
InChIKeyZTLMEAGTWQGKSQ-UHFFFAOYSA-N
XLogP-2.24
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 5-2.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfonyl)-2-fluoro-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-aminoethylsulfonyl)-2-fluoro-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 162699548) is 2-(2-aminoethylsulfonyl)-2-fluoro-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-aminoethylsulfonyl)-2-fluoro-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-aminoethylsulfonyl)-2-fluoro-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CS(=O)(=O)N1CCN(C(=O)C(F)S(=O)(=O)CCN)CC1.
What is the InChIKey of 2-(2-aminoethylsulfonyl)-2-fluoro-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is ZTLMEAGTWQGKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FN3O5S2/c1-19(15,16)13-5-3-12(4-6-13)9(14)8(10)20(17,18)7-2-11/h8H,2-7,11H2,1H3.
What are the key properties of 2-(2-aminoethylsulfonyl)-2-fluoro-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-(2-aminoethylsulfonyl)-2-fluoro-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 331.39 g/mol, XLogP of -2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfonyl)-2-fluoro-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 162699548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).