6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-3-(trifluoromethyl)piperazin-2-amine

C17H24F3N3O2S2 — CID 156650361

IUPAC6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-3-(trifluoromethyl)piperazin-2-amine
SMILESCS(=O)(=O)c1ccc(C2CNC(C(F)(F)F)C(NCC3CCCS3)N2)cc1
InChIInChI=1S/C17H24F3N3O2S2/c1-27(24,25)13-6-4-11(5-7-13)14-10-21-15(17(18,19)20)16(23-14)22-9-12-3-2-8-26-12/h4-7,12,14-16,21-23H,2-3,8-10H2,1H3
InChIKeyOAXKQJNEBRVURG-UHFFFAOYSA-N
MW423.53 g/mol
LogP2.07
Rot. Bonds5

About 6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-3-(trifluoromethyl)piperazin-2-amine

6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-3-(trifluoromethyl)piperazin-2-amine (PubChem CID 156650361) has the molecular formula C17H24F3N3O2S2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-3-(trifluoromethyl)piperazin-2-amine.

Molecular Properties

Compound Name6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-3-(trifluoromethyl)piperazin-2-amine
PubChem CID156650361
Molecular FormulaC17H24F3N3O2S2
Molecular Weight423.53 g/mol
Exact Mass423.13
IUPAC Name6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-3-(trifluoromethyl)piperazin-2-amine
SMILESCS(=O)(=O)c1ccc(C2CNC(C(F)(F)F)C(NCC3CCCS3)N2)cc1
InChIInChI=1S/C17H24F3N3O2S2/c1-27(24,25)13-6-4-11(5-7-13)14-10-21-15(17(18,19)20)16(23-14)22-9-12-3-2-8-26-12/h4-7,12,14-16,21-23H,2-3,8-10H2,1H3
InChIKeyOAXKQJNEBRVURG-UHFFFAOYSA-N
XLogP2.07
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-3-(trifluoromethyl)piperazin-2-amine?
The IUPAC name of 6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-3-(trifluoromethyl)piperazin-2-amine (CID 156650361) is 6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-3-(trifluoromethyl)piperazin-2-amine.
What is the SMILES notation for 6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-3-(trifluoromethyl)piperazin-2-amine?
The canonical SMILES for 6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-3-(trifluoromethyl)piperazin-2-amine is CS(=O)(=O)c1ccc(C2CNC(C(F)(F)F)C(NCC3CCCS3)N2)cc1.
What is the InChIKey of 6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-3-(trifluoromethyl)piperazin-2-amine?
The InChIKey is OAXKQJNEBRVURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2S2/c1-27(24,25)13-6-4-11(5-7-13)14-10-21-15(17(18,19)20)16(23-14)22-9-12-3-2-8-26-12/h4-7,12,14-16,21-23H,2-3,8-10H2,1H3.
What are the key properties of 6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-3-(trifluoromethyl)piperazin-2-amine?
6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-3-(trifluoromethyl)piperazin-2-amine has a molecular weight of 423.53 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfonylphenyl)-N-(thiolan-2-ylmethyl)-3-(trifluoromethyl)piperazin-2-amine is sourced from PubChem (CID 156650361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).