5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-N-propan-2-ylsulfonylpentanamide

C12H21F3N2O4S2 — CID 161360685

IUPAC5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-N-propan-2-ylsulfonylpentanamide
SMILESCC(C)S(=O)(=O)NC(=O)CCCCSCC(=O)NCC(F)(F)F
InChIInChI=1S/C12H21F3N2O4S2/c1-9(2)23(20,21)17-10(18)5-3-4-6-22-7-11(19)16-8-12(13,14)15/h9H,3-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyHXTYUWNDVCGAQY-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.42
Rot. Bonds10

About 5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-N-propan-2-ylsulfonylpentanamide

5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-N-propan-2-ylsulfonylpentanamide (PubChem CID 161360685) has the molecular formula C12H21F3N2O4S2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-N-propan-2-ylsulfonylpentanamide.

Molecular Properties

Compound Name5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-N-propan-2-ylsulfonylpentanamide
PubChem CID161360685
Molecular FormulaC12H21F3N2O4S2
Molecular Weight378.44 g/mol
Exact Mass378.09
IUPAC Name5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-N-propan-2-ylsulfonylpentanamide
SMILESCC(C)S(=O)(=O)NC(=O)CCCCSCC(=O)NCC(F)(F)F
InChIInChI=1S/C12H21F3N2O4S2/c1-9(2)23(20,21)17-10(18)5-3-4-6-22-7-11(19)16-8-12(13,14)15/h9H,3-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyHXTYUWNDVCGAQY-UHFFFAOYSA-N
XLogP1.42
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-N-propan-2-ylsulfonylpentanamide?
The IUPAC name of 5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-N-propan-2-ylsulfonylpentanamide (CID 161360685) is 5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-N-propan-2-ylsulfonylpentanamide.
What is the SMILES notation for 5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-N-propan-2-ylsulfonylpentanamide?
The canonical SMILES for 5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-N-propan-2-ylsulfonylpentanamide is CC(C)S(=O)(=O)NC(=O)CCCCSCC(=O)NCC(F)(F)F.
What is the InChIKey of 5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-N-propan-2-ylsulfonylpentanamide?
The InChIKey is HXTYUWNDVCGAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O4S2/c1-9(2)23(20,21)17-10(18)5-3-4-6-22-7-11(19)16-8-12(13,14)15/h9H,3-8H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-N-propan-2-ylsulfonylpentanamide?
5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-N-propan-2-ylsulfonylpentanamide has a molecular weight of 378.44 g/mol, XLogP of 1.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-N-propan-2-ylsulfonylpentanamide is sourced from PubChem (CID 161360685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).