[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate

C15H13F2NO5S2 — CID 2499455

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)NCc1cccs1
InChIInChI=1S/C15H13F2NO5S2/c16-15(17)25(21,22)12-5-3-10(4-6-12)14(20)23-9-13(19)18-8-11-2-1-7-24-11/h1-7,15H,8-9H2,(H,18,19)
InChIKeyBRDZTGODBFKMGP-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.22
Rot. Bonds7

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 2499455) has the molecular formula C15H13F2NO5S2 and a molecular weight of 389.40 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID2499455
Molecular FormulaC15H13F2NO5S2
Molecular Weight389.40 g/mol
Exact Mass389.02
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)NCc1cccs1
InChIInChI=1S/C15H13F2NO5S2/c16-15(17)25(21,22)12-5-3-10(4-6-12)14(20)23-9-13(19)18-8-11-2-1-7-24-11/h1-7,15H,8-9H2,(H,18,19)
InChIKeyBRDZTGODBFKMGP-UHFFFAOYSA-N
XLogP2.22
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] naphthalene-2-carboxylate
CID 2480266
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679735
[2-(benzylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499383
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2554943
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499608
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-fluorobenzoate
CID 8861267
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7768832
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553069
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974346
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310490
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate
CID 8955143
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-dichlorobenzoate
CID 2364548

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate (CID 2499455) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate is O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is BRDZTGODBFKMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO5S2/c16-15(17)25(21,22)12-5-3-10(4-6-12)14(20)23-9-13(19)18-8-11-2-1-7-24-11/h1-7,15H,8-9H2,(H,18,19).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 389.40 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 2499455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).