(1E)-1-tert-butylsulfonyl-N-(4-cyanoanilino)methanimidoyl cyanide

C13H14N4O2S — CID 6371056

IUPAC(1E)-1-tert-butylsulfonyl-N-(4-cyanoanilino)methanimidoyl cyanide
SMILESCC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(C#N)cc1
InChIInChI=1S/C13H14N4O2S/c1-13(2,3)20(18,19)12(9-15)17-16-11-6-4-10(8-14)5-7-11/h4-7,16H,1-3H3/b17-12+
InChIKeyNKGBYJPYLDRNDF-SFQUDFHCSA-N
MW290.35 g/mol
LogP2.02
Rot. Bonds2

About (1E)-1-tert-butylsulfonyl-N-(4-cyanoanilino)methanimidoyl cyanide

(1E)-1-tert-butylsulfonyl-N-(4-cyanoanilino)methanimidoyl cyanide (PubChem CID 6371056) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is (1E)-1-tert-butylsulfonyl-N-(4-cyanoanilino)methanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-1-tert-butylsulfonyl-N-(4-cyanoanilino)methanimidoyl cyanide
PubChem CID6371056
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name(1E)-1-tert-butylsulfonyl-N-(4-cyanoanilino)methanimidoyl cyanide
SMILESCC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(C#N)cc1
InChIInChI=1S/C13H14N4O2S/c1-13(2,3)20(18,19)12(9-15)17-16-11-6-4-10(8-14)5-7-11/h4-7,16H,1-3H3/b17-12+
InChIKeyNKGBYJPYLDRNDF-SFQUDFHCSA-N
XLogP2.02
TPSA106.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_C(12)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-tert-butylsulfonyl-N-(4-sulfamoylanilino)methanimidoyl cyanide
CID 6371262
N'-(4-cyanoanilino)-2,2,2-trifluoroethanimidamide
CID 22341577
(4-cyanophenyl)sulfamic acid
CID 15847253
N-(4-cyanophenyl)-2,2-dimethylpropanamide
CID 4927441
methyl N-(4-cyanophenyl)-N'-methylsulfonylcarbamimidothioate
CID 19855123
(2Z)-N-(4-cyanoanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 8007555
4-[(E)-C-acetyl-N-anilinocarbonimidoyl]benzonitrile
CID 123575192
(2E)-2-(4-cyanophenyl)-2-(phenylhydrazinylidene)acetic acid;ethane
CID 91067618
N-(4-cyanophenyl)-3,3-dimethylbutane-1-sulfonamide
CID 103727884
N-(4-cyanophenyl)-2,2-difluoropropanamide
CID 142563454
(1E)-N-(4-chloroanilino)-1-(cyclopropylmethylsulfonyl)methanimidoyl cyanide
CID 134110627
2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169338895

Frequently Asked Questions

What is the IUPAC name of (1E)-1-tert-butylsulfonyl-N-(4-cyanoanilino)methanimidoyl cyanide?
The IUPAC name of (1E)-1-tert-butylsulfonyl-N-(4-cyanoanilino)methanimidoyl cyanide (CID 6371056) is (1E)-1-tert-butylsulfonyl-N-(4-cyanoanilino)methanimidoyl cyanide.
What is the SMILES notation for (1E)-1-tert-butylsulfonyl-N-(4-cyanoanilino)methanimidoyl cyanide?
The canonical SMILES for (1E)-1-tert-butylsulfonyl-N-(4-cyanoanilino)methanimidoyl cyanide is CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(C#N)cc1.
What is the InChIKey of (1E)-1-tert-butylsulfonyl-N-(4-cyanoanilino)methanimidoyl cyanide?
The InChIKey is NKGBYJPYLDRNDF-SFQUDFHCSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-13(2,3)20(18,19)12(9-15)17-16-11-6-4-10(8-14)5-7-11/h4-7,16H,1-3H3/b17-12+.
What are the key properties of (1E)-1-tert-butylsulfonyl-N-(4-cyanoanilino)methanimidoyl cyanide?
(1E)-1-tert-butylsulfonyl-N-(4-cyanoanilino)methanimidoyl cyanide has a molecular weight of 290.35 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-tert-butylsulfonyl-N-(4-cyanoanilino)methanimidoyl cyanide is sourced from PubChem (CID 6371056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).