[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

C21H23F2NO5S — CID 2547317

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C21H23F2NO5S/c1-21(2,3)24(13-15-7-5-4-6-8-15)18(25)14-29-19(26)16-9-11-17(12-10-16)30(27,28)20(22)23/h4-12,20H,13-14H2,1-3H3
InChIKeyZUDMKJQYEDPIKH-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.67
Rot. Bonds7

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 2547317) has the molecular formula C21H23F2NO5S and a molecular weight of 439.48 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID2547317
Molecular FormulaC21H23F2NO5S
Molecular Weight439.48 g/mol
Exact Mass439.13
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C21H23F2NO5S/c1-21(2,3)24(13-15-7-5-4-6-8-15)18(25)14-29-19(26)16-9-11-17(12-10-16)30(27,28)20(22)23/h4-12,20H,13-14H2,1-3H3
InChIKeyZUDMKJQYEDPIKH-UHFFFAOYSA-N
XLogP3.67
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (CID 2547317) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is ZUDMKJQYEDPIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO5S/c1-21(2,3)24(13-15-7-5-4-6-8-15)18(25)14-29-19(26)16-9-11-17(12-10-16)30(27,28)20(22)23/h4-12,20H,13-14H2,1-3H3.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 439.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 2547317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).