[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]azanide

C13H13F3N3O4S- — CID 159005082

IUPAC[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]azanide
SMILESN#CCNC(=O)[C@@H]([NH-])CCS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N3O4S/c14-13(15,16)23-9-1-3-10(4-2-9)24(21,22)8-5-11(18)12(20)19-7-6-17/h1-4,11,18H,5,7-8H2,(H,19,20)/q-1/t11-/m0/s1
InChIKeyJRUZDJFKAOHVGB-NSHDSACASA-N
MW364.33 g/mol
LogP1.81
Rot. Bonds7

About [(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]azanide

[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]azanide (PubChem CID 159005082) has the molecular formula C13H13F3N3O4S- and a molecular weight of 364.33 g/mol. Its IUPAC name is [(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]azanide.

Molecular Properties

Compound Name[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]azanide
PubChem CID159005082
Molecular FormulaC13H13F3N3O4S-
Molecular Weight364.33 g/mol
Exact Mass364.06
IUPAC Name[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]azanide
SMILESN#CCNC(=O)[C@@H]([NH-])CCS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N3O4S/c14-13(15,16)23-9-1-3-10(4-2-9)24(21,22)8-5-11(18)12(20)19-7-6-17/h1-4,11,18H,5,7-8H2,(H,19,20)/q-1/t11-/m0/s1
InChIKeyJRUZDJFKAOHVGB-NSHDSACASA-N
XLogP1.81
TPSA120.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 90863717
N-[3-(cyanomethylamino)-2-(4-hydroxy-3,5-diiodophenyl)-3-oxopropyl]-4-(trifluoromethoxy)benzamide
CID 87967048
N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11671928
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183
diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
CID 3716840
[1-cyclopropyl-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylethyl]carbamic acid
CID 70252945
N-[1-(dimethylamino)-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpropan-2-yl]hydroxylamine
CID 11133842
N-hydroxy-2-methyl-4-(4-phenoxyphenyl)sulfonylbutanamide
CID 12968522
N-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3869627
(2R)-2-amino-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 54757279
[(2S)-2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamic acid
CID 170430265
N-[(1S)-1-cyanobutyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 95284035

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]azanide?
The IUPAC name of [(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]azanide (CID 159005082) is [(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]azanide.
What is the SMILES notation for [(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]azanide?
The canonical SMILES for [(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]azanide is N#CCNC(=O)[C@@H]([NH-])CCS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]azanide?
The InChIKey is JRUZDJFKAOHVGB-NSHDSACASA-N. The full InChI is InChI=1S/C13H13F3N3O4S/c14-13(15,16)23-9-1-3-10(4-2-9)24(21,22)8-5-11(18)12(20)19-7-6-17/h1-4,11,18H,5,7-8H2,(H,19,20)/q-1/t11-/m0/s1.
What are the key properties of [(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]azanide?
[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]azanide has a molecular weight of 364.33 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]azanide is sourced from PubChem (CID 159005082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).