N-[(2S)-3-methyl-1-[S-propan-2-yl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]butan-2-yl]propanamide

C13H23F3N2O3S — CID 166691930

IUPACN-[(2S)-3-methyl-1-[S-propan-2-yl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]butan-2-yl]propanamide
SMILESCCC(=O)N[C@H](CS(=O)(=NC(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C13H23F3N2O3S/c1-6-11(19)17-10(8(2)3)7-22(21,9(4)5)18-12(20)13(14,15)16/h8-10H,6-7H2,1-5H3,(H,17,19)/t10-,22?/m1/s1
InChIKeyUPKMKEWZICJTFE-FASBAMGMSA-N
MW344.40 g/mol
LogP2.50
Rot. Bonds6

About N-[(2S)-3-methyl-1-[S-propan-2-yl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]butan-2-yl]propanamide

N-[(2S)-3-methyl-1-[S-propan-2-yl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]butan-2-yl]propanamide (PubChem CID 166691930) has the molecular formula C13H23F3N2O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[S-propan-2-yl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]butan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[S-propan-2-yl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]butan-2-yl]propanamide
PubChem CID166691930
Molecular FormulaC13H23F3N2O3S
Molecular Weight344.40 g/mol
Exact Mass344.14
IUPAC NameN-[(2S)-3-methyl-1-[S-propan-2-yl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]butan-2-yl]propanamide
SMILESCCC(=O)N[C@H](CS(=O)(=NC(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C13H23F3N2O3S/c1-6-11(19)17-10(8(2)3)7-22(21,9(4)5)18-12(20)13(14,15)16/h8-10H,6-7H2,1-5H3,(H,17,19)/t10-,22?/m1/s1
InChIKeyUPKMKEWZICJTFE-FASBAMGMSA-N
XLogP2.50
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[S-propan-2-yl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]butan-2-yl]propanamide?
The IUPAC name of N-[(2S)-3-methyl-1-[S-propan-2-yl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]butan-2-yl]propanamide (CID 166691930) is N-[(2S)-3-methyl-1-[S-propan-2-yl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]butan-2-yl]propanamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[S-propan-2-yl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]butan-2-yl]propanamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[S-propan-2-yl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]butan-2-yl]propanamide is CCC(=O)N[C@H](CS(=O)(=NC(=O)C(F)(F)F)C(C)C)C(C)C.
What is the InChIKey of N-[(2S)-3-methyl-1-[S-propan-2-yl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]butan-2-yl]propanamide?
The InChIKey is UPKMKEWZICJTFE-FASBAMGMSA-N. The full InChI is InChI=1S/C13H23F3N2O3S/c1-6-11(19)17-10(8(2)3)7-22(21,9(4)5)18-12(20)13(14,15)16/h8-10H,6-7H2,1-5H3,(H,17,19)/t10-,22?/m1/s1.
What are the key properties of N-[(2S)-3-methyl-1-[S-propan-2-yl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]butan-2-yl]propanamide?
N-[(2S)-3-methyl-1-[S-propan-2-yl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]butan-2-yl]propanamide has a molecular weight of 344.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-[S-propan-2-yl-N-(2,2,2-trifluoroacetyl)sulfonimidoyl]butan-2-yl]propanamide is sourced from PubChem (CID 166691930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).