(2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide

C12H14F3NO3S — CID 94087753

IUPAC(2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
SMILESCNC(=O)[C@H](C)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3S/c1-8(11(17)16-2)20(18,19)7-9-4-3-5-10(6-9)12(13,14)15/h3-6,8H,7H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyXLAOFQSYIXYKMD-QMMMGPOBSA-N
MW309.31 g/mol
LogP1.75
Rot. Bonds4

About (2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide

(2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide (PubChem CID 94087753) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is (2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
PubChem CID94087753
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC Name(2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
SMILESCNC(=O)[C@H](C)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3S/c1-8(11(17)16-2)20(18,19)7-9-4-3-5-10(6-9)12(13,14)15/h3-6,8H,7H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyXLAOFQSYIXYKMD-QMMMGPOBSA-N
XLogP1.75
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 42961420
(2S)-N-methyl-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8861755
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060
(2R)-N-(methylcarbamoyl)-2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propanamide
CID 94469192
2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethyl]-1,3,4-oxadiazole
CID 47069271
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 15616017
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 79617609
N-methyl-2-[4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]acetamide
CID 38402676
2-[2-amino-4-(trifluoromethyl)phenyl]sulfonyl-N-methylpropanamide
CID 81176309
2-[(3-fluorophenyl)methylsulfonyl]-N-(2-methylpropyl)propanamide
CID 47155894
N-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 120715926

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide?
The IUPAC name of (2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide (CID 94087753) is (2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide.
What is the SMILES notation for (2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide?
The canonical SMILES for (2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide is CNC(=O)[C@H](C)S(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide?
The InChIKey is XLAOFQSYIXYKMD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14F3NO3S/c1-8(11(17)16-2)20(18,19)7-9-4-3-5-10(6-9)12(13,14)15/h3-6,8H,7H2,1-2H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide?
(2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide has a molecular weight of 309.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide is sourced from PubChem (CID 94087753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).