(1E)-N-(4-chloroanilino)-1-methylsulfonylmethanimidoyl cyanide

C9H8ClN3O2S — CID 117063583

IUPAC(1E)-N-(4-chloroanilino)-1-methylsulfonylmethanimidoyl cyanide
SMILESCS(=O)(=O)/C(C#N)=N/Nc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN3O2S/c1-16(14,15)9(6-11)13-12-8-4-2-7(10)3-5-8/h2-5,12H,1H3/b13-9+
InChIKeySVBCZVYLNAXZRL-UKTHLTGXSA-N
MW257.70 g/mol
LogP1.63
Rot. Bonds2

About (1E)-N-(4-chloroanilino)-1-methylsulfonylmethanimidoyl cyanide

(1E)-N-(4-chloroanilino)-1-methylsulfonylmethanimidoyl cyanide (PubChem CID 117063583) has the molecular formula C9H8ClN3O2S and a molecular weight of 257.70 g/mol. Its IUPAC name is (1E)-N-(4-chloroanilino)-1-methylsulfonylmethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-(4-chloroanilino)-1-methylsulfonylmethanimidoyl cyanide
PubChem CID117063583
Molecular FormulaC9H8ClN3O2S
Molecular Weight257.70 g/mol
Exact Mass257.00
IUPAC Name(1E)-N-(4-chloroanilino)-1-methylsulfonylmethanimidoyl cyanide
SMILESCS(=O)(=O)/C(C#N)=N/Nc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN3O2S/c1-16(14,15)9(6-11)13-12-8-4-2-7(10)3-5-8/h2-5,12H,1H3/b13-9+
InChIKeySVBCZVYLNAXZRL-UKTHLTGXSA-N
XLogP1.63
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-N-(4-chloroanilino)-1-(cyclopropylmethylsulfonyl)methanimidoyl cyanide
CID 134110627
2-amino-N-(4-chloroanilino)-2-oxoethanimidoyl cyanide
CID 2814561
N-(4-chloroanilino)-2-methoxyiminoethanimidoyl cyanide
CID 6788623
(1E)-1-tert-butylsulfonyl-N-(4-cyanoanilino)methanimidoyl cyanide
CID 6371056
(1E)-1-tert-butylsulfonyl-N-(4-sulfamoylanilino)methanimidoyl cyanide
CID 6371262
(1Z)-N-(3-cyano-4-fluorophenyl)-1-methylsulfonylmethanehydrazonoyl chloride
CID 87958570
N-(4-chlorophenyl)ethanehydrazonoyl chloride
CID 86039764
3-[(4-chlorophenyl)hydrazinylidene]butan-2-one
CID 4562553
2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169338895
(1E)-N-(4-chloroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
CID 177461949
CID 131863452
CID 131863452
[1-amino-2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoethylidene]-dipropylazanium
CID 3457445

Frequently Asked Questions

What is the IUPAC name of (1E)-N-(4-chloroanilino)-1-methylsulfonylmethanimidoyl cyanide?
The IUPAC name of (1E)-N-(4-chloroanilino)-1-methylsulfonylmethanimidoyl cyanide (CID 117063583) is (1E)-N-(4-chloroanilino)-1-methylsulfonylmethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-(4-chloroanilino)-1-methylsulfonylmethanimidoyl cyanide?
The canonical SMILES for (1E)-N-(4-chloroanilino)-1-methylsulfonylmethanimidoyl cyanide is CS(=O)(=O)/C(C#N)=N/Nc1ccc(Cl)cc1.
What is the InChIKey of (1E)-N-(4-chloroanilino)-1-methylsulfonylmethanimidoyl cyanide?
The InChIKey is SVBCZVYLNAXZRL-UKTHLTGXSA-N. The full InChI is InChI=1S/C9H8ClN3O2S/c1-16(14,15)9(6-11)13-12-8-4-2-7(10)3-5-8/h2-5,12H,1H3/b13-9+.
What are the key properties of (1E)-N-(4-chloroanilino)-1-methylsulfonylmethanimidoyl cyanide?
(1E)-N-(4-chloroanilino)-1-methylsulfonylmethanimidoyl cyanide has a molecular weight of 257.70 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(4-chloroanilino)-1-methylsulfonylmethanimidoyl cyanide is sourced from PubChem (CID 117063583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).