(2S)-N-tert-butyl-2-(2,6-difluorophenyl)-N-(2-methylsulfonylethyl)propanamide

C16H23F2NO3S — CID 99601269

IUPAC(2S)-N-tert-butyl-2-(2,6-difluorophenyl)-N-(2-methylsulfonylethyl)propanamide
SMILESC[C@H](C(=O)N(CCS(C)(=O)=O)C(C)(C)C)c1c(F)cccc1F
InChIInChI=1S/C16H23F2NO3S/c1-11(14-12(17)7-6-8-13(14)18)15(20)19(16(2,3)4)9-10-23(5,21)22/h6-8,11H,9-10H2,1-5H3/t11-/m0/s1
InChIKeyQNZQWXYLGGAQDG-NSHDSACASA-N
MW347.43 g/mol
LogP2.74
Rot. Bonds5

About (2S)-N-tert-butyl-2-(2,6-difluorophenyl)-N-(2-methylsulfonylethyl)propanamide

(2S)-N-tert-butyl-2-(2,6-difluorophenyl)-N-(2-methylsulfonylethyl)propanamide (PubChem CID 99601269) has the molecular formula C16H23F2NO3S and a molecular weight of 347.43 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(2,6-difluorophenyl)-N-(2-methylsulfonylethyl)propanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-(2,6-difluorophenyl)-N-(2-methylsulfonylethyl)propanamide
PubChem CID99601269
Molecular FormulaC16H23F2NO3S
Molecular Weight347.43 g/mol
Exact Mass347.14
IUPAC Name(2S)-N-tert-butyl-2-(2,6-difluorophenyl)-N-(2-methylsulfonylethyl)propanamide
SMILESC[C@H](C(=O)N(CCS(C)(=O)=O)C(C)(C)C)c1c(F)cccc1F
InChIInChI=1S/C16H23F2NO3S/c1-11(14-12(17)7-6-8-13(14)18)15(20)19(16(2,3)4)9-10-23(5,21)22/h6-8,11H,9-10H2,1-5H3/t11-/m0/s1
InChIKeyQNZQWXYLGGAQDG-NSHDSACASA-N
XLogP2.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-(2,6-difluorophenyl)-N-(2-methylsulfonylethyl)propanamide?
The IUPAC name of (2S)-N-tert-butyl-2-(2,6-difluorophenyl)-N-(2-methylsulfonylethyl)propanamide (CID 99601269) is (2S)-N-tert-butyl-2-(2,6-difluorophenyl)-N-(2-methylsulfonylethyl)propanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-(2,6-difluorophenyl)-N-(2-methylsulfonylethyl)propanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-(2,6-difluorophenyl)-N-(2-methylsulfonylethyl)propanamide is C[C@H](C(=O)N(CCS(C)(=O)=O)C(C)(C)C)c1c(F)cccc1F.
What is the InChIKey of (2S)-N-tert-butyl-2-(2,6-difluorophenyl)-N-(2-methylsulfonylethyl)propanamide?
The InChIKey is QNZQWXYLGGAQDG-NSHDSACASA-N. The full InChI is InChI=1S/C16H23F2NO3S/c1-11(14-12(17)7-6-8-13(14)18)15(20)19(16(2,3)4)9-10-23(5,21)22/h6-8,11H,9-10H2,1-5H3/t11-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-(2,6-difluorophenyl)-N-(2-methylsulfonylethyl)propanamide?
(2S)-N-tert-butyl-2-(2,6-difluorophenyl)-N-(2-methylsulfonylethyl)propanamide has a molecular weight of 347.43 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-(2,6-difluorophenyl)-N-(2-methylsulfonylethyl)propanamide is sourced from PubChem (CID 99601269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).