(2S)-2-amino-N-(cyanomethyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide

C13H14F3N3O4S — CID 87934446

IUPAC(2S)-2-amino-N-(cyanomethyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide
SMILESN#CCNC(=O)[C@@H](N)CCS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H14F3N3O4S/c14-13(15,16)23-10-3-1-2-4-11(10)24(21,22)8-5-9(18)12(20)19-7-6-17/h1-4,9H,5,7-8,18H2,(H,19,20)/t9-/m0/s1
InChIKeyMZAGSTBQFLRRKP-VIFPVBQESA-N
MW365.33 g/mol
LogP0.72
Rot. Bonds7

About (2S)-2-amino-N-(cyanomethyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide

(2S)-2-amino-N-(cyanomethyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide (PubChem CID 87934446) has the molecular formula C13H14F3N3O4S and a molecular weight of 365.33 g/mol. Its IUPAC name is (2S)-2-amino-N-(cyanomethyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(cyanomethyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide
PubChem CID87934446
Molecular FormulaC13H14F3N3O4S
Molecular Weight365.33 g/mol
Exact Mass365.07
IUPAC Name(2S)-2-amino-N-(cyanomethyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide
SMILESN#CCNC(=O)[C@@H](N)CCS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H14F3N3O4S/c14-13(15,16)23-10-3-1-2-4-11(10)24(21,22)8-5-9(18)12(20)19-7-6-17/h1-4,9H,5,7-8,18H2,(H,19,20)/t9-/m0/s1
InChIKeyMZAGSTBQFLRRKP-VIFPVBQESA-N
XLogP0.72
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(cyanomethyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide?
The IUPAC name of (2S)-2-amino-N-(cyanomethyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide (CID 87934446) is (2S)-2-amino-N-(cyanomethyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(cyanomethyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(cyanomethyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide is N#CCNC(=O)[C@@H](N)CCS(=O)(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-(cyanomethyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide?
The InChIKey is MZAGSTBQFLRRKP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14F3N3O4S/c14-13(15,16)23-10-3-1-2-4-11(10)24(21,22)8-5-9(18)12(20)19-7-6-17/h1-4,9H,5,7-8,18H2,(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-(cyanomethyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide?
(2S)-2-amino-N-(cyanomethyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide has a molecular weight of 365.33 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(cyanomethyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide is sourced from PubChem (CID 87934446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).