3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]oxane-4-carboxamide

C13H15F3N2O4S — CID 170310866

IUPAC3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]oxane-4-carboxamide
SMILESNC1COCCC1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O4S/c14-13(15,16)23(20,21)9-3-1-2-8(6-9)18-12(19)10-4-5-22-7-11(10)17/h1-3,6,10-11H,4-5,7,17H2,(H,18,19)
InChIKeyMGGXOXIWQBXMCN-UHFFFAOYSA-N
MW352.33 g/mol
LogP1.28
Rot. Bonds3

About 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]oxane-4-carboxamide

3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]oxane-4-carboxamide (PubChem CID 170310866) has the molecular formula C13H15F3N2O4S and a molecular weight of 352.33 g/mol. Its IUPAC name is 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]oxane-4-carboxamide
PubChem CID170310866
Molecular FormulaC13H15F3N2O4S
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Name3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]oxane-4-carboxamide
SMILESNC1COCCC1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O4S/c14-13(15,16)23(20,21)9-3-1-2-8(6-9)18-12(19)10-4-5-22-7-11(10)17/h1-3,6,10-11H,4-5,7,17H2,(H,18,19)
InChIKeyMGGXOXIWQBXMCN-UHFFFAOYSA-N
XLogP1.28
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]oxane-4-carboxamide?
The IUPAC name of 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]oxane-4-carboxamide (CID 170310866) is 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]oxane-4-carboxamide?
The canonical SMILES for 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]oxane-4-carboxamide is NC1COCCC1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]oxane-4-carboxamide?
The InChIKey is MGGXOXIWQBXMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4S/c14-13(15,16)23(20,21)9-3-1-2-8(6-9)18-12(19)10-4-5-22-7-11(10)17/h1-3,6,10-11H,4-5,7,17H2,(H,18,19).
What are the key properties of 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]oxane-4-carboxamide?
3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]oxane-4-carboxamide has a molecular weight of 352.33 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 170310866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).