2-(tert-butylsulfonylamino)-N-(3-cyanobut-3-enyl)-5-(trifluoromethyl)benzamide

C17H20F3N3O3S — CID 166981869

IUPAC2-(tert-butylsulfonylamino)-N-(3-cyanobut-3-enyl)-5-(trifluoromethyl)benzamide
SMILESC=C(C#N)CCNC(=O)c1cc(C(F)(F)F)ccc1NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C17H20F3N3O3S/c1-11(10-21)7-8-22-15(24)13-9-12(17(18,19)20)5-6-14(13)23-27(25,26)16(2,3)4/h5-6,9,23H,1,7-8H2,2-4H3,(H,22,24)
InChIKeyISUIWLKHYDHBKJ-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.45
Rot. Bonds6

About 2-(tert-butylsulfonylamino)-N-(3-cyanobut-3-enyl)-5-(trifluoromethyl)benzamide

2-(tert-butylsulfonylamino)-N-(3-cyanobut-3-enyl)-5-(trifluoromethyl)benzamide (PubChem CID 166981869) has the molecular formula C17H20F3N3O3S and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-(tert-butylsulfonylamino)-N-(3-cyanobut-3-enyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(tert-butylsulfonylamino)-N-(3-cyanobut-3-enyl)-5-(trifluoromethyl)benzamide
PubChem CID166981869
Molecular FormulaC17H20F3N3O3S
Molecular Weight403.43 g/mol
Exact Mass403.12
IUPAC Name2-(tert-butylsulfonylamino)-N-(3-cyanobut-3-enyl)-5-(trifluoromethyl)benzamide
SMILESC=C(C#N)CCNC(=O)c1cc(C(F)(F)F)ccc1NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C17H20F3N3O3S/c1-11(10-21)7-8-22-15(24)13-9-12(17(18,19)20)5-6-14(13)23-27(25,26)16(2,3)4/h5-6,9,23H,1,7-8H2,2-4H3,(H,22,24)
InChIKeyISUIWLKHYDHBKJ-UHFFFAOYSA-N
XLogP3.45
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-enyl-2-(methanesulfonamido)-5-(trifluoromethyl)benzamide
CID 166770510
2-(methanesulfonamido)-5-(trifluoromethyl)-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide
CID 166770507
2-(tert-butylsulfonylamino)-N-(4-methoxy-2-bicyclo[2.1.1]hexanyl)-5-(trifluoromethyl)benzamide
CID 170190719
N-(4-cyano-1-bicyclo[2.2.1]heptanyl)-2-(methanesulfonamido)-5-(trifluoromethyl)benzamide
CID 150330074
2-(oxetan-3-ylsulfonylamino)-5-(trifluoromethyl)-N-(5,5,5-trifluoropent-1-en-2-yl)benzamide
CID 166981791
2-(methylsulfamoylamino)-5-(trifluoromethyl)benzoic acid
CID 114806531
2-(methylamino)-5-nitro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 24549856
2-(propan-2-ylsulfonylamino)-5-(trifluoromethyl)benzoic acid
CID 66269364
3-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119176933
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
N-(2-amino-2-methylpropyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 81482573
N-[2-cyano-4-(trifluoromethyl)phenyl]ethanesulfonamide
CID 112556193

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfonylamino)-N-(3-cyanobut-3-enyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(tert-butylsulfonylamino)-N-(3-cyanobut-3-enyl)-5-(trifluoromethyl)benzamide (CID 166981869) is 2-(tert-butylsulfonylamino)-N-(3-cyanobut-3-enyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(tert-butylsulfonylamino)-N-(3-cyanobut-3-enyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(tert-butylsulfonylamino)-N-(3-cyanobut-3-enyl)-5-(trifluoromethyl)benzamide is C=C(C#N)CCNC(=O)c1cc(C(F)(F)F)ccc1NS(=O)(=O)C(C)(C)C.
What is the InChIKey of 2-(tert-butylsulfonylamino)-N-(3-cyanobut-3-enyl)-5-(trifluoromethyl)benzamide?
The InChIKey is ISUIWLKHYDHBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3S/c1-11(10-21)7-8-22-15(24)13-9-12(17(18,19)20)5-6-14(13)23-27(25,26)16(2,3)4/h5-6,9,23H,1,7-8H2,2-4H3,(H,22,24).
What are the key properties of 2-(tert-butylsulfonylamino)-N-(3-cyanobut-3-enyl)-5-(trifluoromethyl)benzamide?
2-(tert-butylsulfonylamino)-N-(3-cyanobut-3-enyl)-5-(trifluoromethyl)benzamide has a molecular weight of 403.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfonylamino)-N-(3-cyanobut-3-enyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166981869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).