[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

C19H19F2NO5S — CID 9457782

IUPAC[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESC[C@@H](c1ccccc1)N(C)C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C19H19F2NO5S/c1-13(14-6-4-3-5-7-14)22(2)17(23)12-27-18(24)15-8-10-16(11-9-15)28(25,26)19(20)21/h3-11,13,19H,12H2,1-2H3/t13-/m0/s1
InChIKeyIBELVNJENSYQRT-ZDUSSCGKSA-N
MW411.43 g/mol
LogP3.06
Rot. Bonds7

About [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 9457782) has the molecular formula C19H19F2NO5S and a molecular weight of 411.43 g/mol. Its IUPAC name is [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID9457782
Molecular FormulaC19H19F2NO5S
Molecular Weight411.43 g/mol
Exact Mass411.10
IUPAC Name[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESC[C@@H](c1ccccc1)N(C)C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C19H19F2NO5S/c1-13(14-6-4-3-5-7-14)22(2)17(23)12-27-18(24)15-8-10-16(11-9-15)28(25,26)19(20)21/h3-11,13,19H,12H2,1-2H3/t13-/m0/s1
InChIKeyIBELVNJENSYQRT-ZDUSSCGKSA-N
XLogP3.06
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate with MolForge

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Related Compounds

[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate
CID 46811420
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 46810880
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679735
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-prop-2-enoxybenzoate
CID 55570576
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 55365016
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 43051091
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 9457015
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55385966
[2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679711
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857915
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 9459149
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18192150

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (CID 9457782) is [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is C[C@@H](c1ccccc1)N(C)C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is IBELVNJENSYQRT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19F2NO5S/c1-13(14-6-4-3-5-7-14)22(2)17(23)12-27-18(24)15-8-10-16(11-9-15)28(25,26)19(20)21/h3-11,13,19H,12H2,1-2H3/t13-/m0/s1.
What are the key properties of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 411.43 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 9457782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).