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

C12H16N4O4S2 — CID 6371262

IUPAC(1E)-1-tert-butylsulfonyl-N-(4-sulfamoylanilino)methanimidoyl cyanide
SMILESCC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H16N4O4S2/c1-12(2,3)21(17,18)11(8-13)16-15-9-4-6-10(7-5-9)22(14,19)20/h4-7,15H,1-3H3,(H2,14,19,20)/b16-11+
InChIKeyGOZYRNYYGBYTPV-LFIBNONCSA-N
MW344.42 g/mol
LogP0.80
Rot. Bonds3

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

(1E)-1-tert-butylsulfonyl-N-(4-sulfamoylanilino)methanimidoyl cyanide (PubChem CID 6371262) has the molecular formula C12H16N4O4S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is (1E)-1-tert-butylsulfonyl-N-(4-sulfamoylanilino)methanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-1-tert-butylsulfonyl-N-(4-sulfamoylanilino)methanimidoyl cyanide
PubChem CID6371262
Molecular FormulaC12H16N4O4S2
Molecular Weight344.42 g/mol
Exact Mass344.06
IUPAC Name(1E)-1-tert-butylsulfonyl-N-(4-sulfamoylanilino)methanimidoyl cyanide
SMILESCC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H16N4O4S2/c1-12(2,3)21(17,18)11(8-13)16-15-9-4-6-10(7-5-9)22(14,19)20/h4-7,15H,1-3H3,(H2,14,19,20)/b16-11+
InChIKeyGOZYRNYYGBYTPV-LFIBNONCSA-N
XLogP0.80
TPSA142.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-cyanoanilino)methanimidoyl cyanide
CID 6371056
(1E)-2-oxo-2-pyrrolidin-1-yl-N-(4-sulfamoylanilino)ethanimidoyl cyanide
CID 134103700
4-[(2E)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 7066751
2-tert-butyl-1-(4-sulfamoylphenyl)guanidine
CID 55068310
4-[(2E)-2-[1-(3-aminophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 18282586
4-[(2Z)-2-(1-pyridin-2-ylethylidene)hydrazinyl]benzenesulfonamide
CID 6256280
4-[2-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)hydrazinyl]benzenesulfonamide
CID 85329773
4-[2-(4-tert-butylcyclohexylidene)hydrazinyl]benzenesulfonamide
CID 3657005
(Z)-(4-methylphenyl)-oxido-[(4-sulfamoylphenyl)hydrazinylidene]azanium
CID 137072672
4-[(2E)-2-[1-(3,4-dichlorophenyl)propylidene]hydrazinyl]benzenesulfonamide
CID 55355098
4-[(2Z)-2-[1-(benzenesulfonyl)-2-hydrazinyl-2-oxoethylidene]hydrazinyl]benzenesulfonamide
CID 21176411
4-[(2Z)-2-[1-(4-chlorophenyl)-3-(dimethylamino)propylidene]hydrazinyl]benzenesulfonamide
CID 124926686

Frequently Asked Questions

What is the IUPAC name of (1E)-1-tert-butylsulfonyl-N-(4-sulfamoylanilino)methanimidoyl cyanide?
The IUPAC name of (1E)-1-tert-butylsulfonyl-N-(4-sulfamoylanilino)methanimidoyl cyanide (CID 6371262) is (1E)-1-tert-butylsulfonyl-N-(4-sulfamoylanilino)methanimidoyl cyanide.
What is the SMILES notation for (1E)-1-tert-butylsulfonyl-N-(4-sulfamoylanilino)methanimidoyl cyanide?
The canonical SMILES for (1E)-1-tert-butylsulfonyl-N-(4-sulfamoylanilino)methanimidoyl cyanide is CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (1E)-1-tert-butylsulfonyl-N-(4-sulfamoylanilino)methanimidoyl cyanide?
The InChIKey is GOZYRNYYGBYTPV-LFIBNONCSA-N. The full InChI is InChI=1S/C12H16N4O4S2/c1-12(2,3)21(17,18)11(8-13)16-15-9-4-6-10(7-5-9)22(14,19)20/h4-7,15H,1-3H3,(H2,14,19,20)/b16-11+.
What are the key properties of (1E)-1-tert-butylsulfonyl-N-(4-sulfamoylanilino)methanimidoyl cyanide?
(1E)-1-tert-butylsulfonyl-N-(4-sulfamoylanilino)methanimidoyl cyanide has a molecular weight of 344.42 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-tert-butylsulfonyl-N-(4-sulfamoylanilino)methanimidoyl cyanide is sourced from PubChem (CID 6371262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).