methyl 4-[[4-(trifluoromethylsulfanyl)phenyl]sulfonylamino]piperidine-1-carboxylate

C14H17F3N2O4S2 — CID 48560664

IUPACmethyl 4-[[4-(trifluoromethylsulfanyl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NS(=O)(=O)c2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C14H17F3N2O4S2/c1-23-13(20)19-8-6-10(7-9-19)18-25(21,22)12-4-2-11(3-5-12)24-14(15,16)17/h2-5,10,18H,6-9H2,1H3
InChIKeySLAPSGOIEQGLSM-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.81
Rot. Bonds4

About methyl 4-[[4-(trifluoromethylsulfanyl)phenyl]sulfonylamino]piperidine-1-carboxylate

methyl 4-[[4-(trifluoromethylsulfanyl)phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 48560664) has the molecular formula C14H17F3N2O4S2 and a molecular weight of 398.43 g/mol. Its IUPAC name is methyl 4-[[4-(trifluoromethylsulfanyl)phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(trifluoromethylsulfanyl)phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID48560664
Molecular FormulaC14H17F3N2O4S2
Molecular Weight398.43 g/mol
Exact Mass398.06
IUPAC Namemethyl 4-[[4-(trifluoromethylsulfanyl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NS(=O)(=O)c2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C14H17F3N2O4S2/c1-23-13(20)19-8-6-10(7-9-19)18-25(21,22)12-4-2-11(3-5-12)24-14(15,16)17/h2-5,10,18H,6-9H2,1H3
InChIKeySLAPSGOIEQGLSM-UHFFFAOYSA-N
XLogP2.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(trifluoromethylsulfanyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[4-(trifluoromethylsulfanyl)phenyl]sulfonylamino]piperidine-1-carboxylate (CID 48560664) is methyl 4-[[4-(trifluoromethylsulfanyl)phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-(trifluoromethylsulfanyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[4-(trifluoromethylsulfanyl)phenyl]sulfonylamino]piperidine-1-carboxylate is COC(=O)N1CCC(NS(=O)(=O)c2ccc(SC(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 4-[[4-(trifluoromethylsulfanyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is SLAPSGOIEQGLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4S2/c1-23-13(20)19-8-6-10(7-9-19)18-25(21,22)12-4-2-11(3-5-12)24-14(15,16)17/h2-5,10,18H,6-9H2,1H3.
What are the key properties of methyl 4-[[4-(trifluoromethylsulfanyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
methyl 4-[[4-(trifluoromethylsulfanyl)phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 398.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(trifluoromethylsulfanyl)phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 48560664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).