2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide

C13H15F3N2O4S — CID 15118290

IUPAC2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
SMILESNC(=O)CN(CC1CO1)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O4S/c14-13(15,16)10-3-1-2-9(4-10)8-23(20,21)18(6-12(17)19)5-11-7-22-11/h1-4,11H,5-8H2,(H2,17,19)
InChIKeyKEZUZKKDXQEOFP-UHFFFAOYSA-N
MW352.33 g/mol
LogP0.72
Rot. Bonds7

About 2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide

2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide (PubChem CID 15118290) has the molecular formula C13H15F3N2O4S and a molecular weight of 352.33 g/mol. Its IUPAC name is 2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide.

Molecular Properties

Compound Name2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
PubChem CID15118290
Molecular FormulaC13H15F3N2O4S
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Name2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
SMILESNC(=O)CN(CC1CO1)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O4S/c14-13(15,16)10-3-1-2-9(4-10)8-23(20,21)18(6-12(17)19)5-11-7-22-11/h1-4,11H,5-8H2,(H2,17,19)
InChIKeyKEZUZKKDXQEOFP-UHFFFAOYSA-N
XLogP0.72
TPSA93.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118474
2-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118088
2-[3-propoxypropyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118289
2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
CID 19837767
N-(2-aminoethyl)-N-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 120895456
N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 144887966
N-[2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetyl]propanamide
CID 15118329
2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]oxirane
CID 115474691
2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide
CID 19837719
2-[(3-ethylphenyl)methylsulfonyl-prop-2-enylamino]acetamide
CID 15118143
N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 15616014
2-[(3-chlorophenyl)methylsulfonyl-cyclopropylamino]acetamide
CID 19837764

Frequently Asked Questions

What is the IUPAC name of 2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide?
The IUPAC name of 2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide (CID 15118290) is 2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide.
What is the SMILES notation for 2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide?
The canonical SMILES for 2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide is NC(=O)CN(CC1CO1)S(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide?
The InChIKey is KEZUZKKDXQEOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4S/c14-13(15,16)10-3-1-2-9(4-10)8-23(20,21)18(6-12(17)19)5-11-7-22-11/h1-4,11H,5-8H2,(H2,17,19).
What are the key properties of 2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide?
2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide has a molecular weight of 352.33 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide is sourced from PubChem (CID 15118290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).