N-[2-(azepan-1-ylsulfonyl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C15H24F3N3O4S — CID 110346058

IUPACN-[2-(azepan-1-ylsulfonyl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCS(=O)(=O)N1CCCCCC1)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C15H24F3N3O4S/c16-15(17,18)14(23)21-10-5-6-12(21)13(22)19-7-11-26(24,25)20-8-3-1-2-4-9-20/h12H,1-11H2,(H,19,22)
InChIKeyODWCAZIUJIWNKQ-UHFFFAOYSA-N
MW399.44 g/mol
LogP0.86
Rot. Bonds5

About N-[2-(azepan-1-ylsulfonyl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

N-[2-(azepan-1-ylsulfonyl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 110346058) has the molecular formula C15H24F3N3O4S and a molecular weight of 399.44 g/mol. Its IUPAC name is N-[2-(azepan-1-ylsulfonyl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-ylsulfonyl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID110346058
Molecular FormulaC15H24F3N3O4S
Molecular Weight399.44 g/mol
Exact Mass399.14
IUPAC NameN-[2-(azepan-1-ylsulfonyl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCS(=O)(=O)N1CCCCCC1)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C15H24F3N3O4S/c16-15(17,18)14(23)21-10-5-6-12(21)13(22)19-7-11-26(24,25)20-8-3-1-2-4-9-20/h12H,1-11H2,(H,19,22)
InChIKeyODWCAZIUJIWNKQ-UHFFFAOYSA-N
XLogP0.86
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-ylsulfonyl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(azepan-1-ylsulfonyl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 110346058) is N-[2-(azepan-1-ylsulfonyl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-ylsulfonyl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(azepan-1-ylsulfonyl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is O=C(NCCS(=O)(=O)N1CCCCCC1)C1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of N-[2-(azepan-1-ylsulfonyl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is ODWCAZIUJIWNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N3O4S/c16-15(17,18)14(23)21-10-5-6-12(21)13(22)19-7-11-26(24,25)20-8-3-1-2-4-9-20/h12H,1-11H2,(H,19,22).
What are the key properties of N-[2-(azepan-1-ylsulfonyl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
N-[2-(azepan-1-ylsulfonyl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-ylsulfonyl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110346058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).