(1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide

C11H12BrN5O2S — CID 172932086

IUPAC(1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(S(=O)(=O)CC)ccc1Br
InChIInChI=1S/C11H12BrN5O2S/c1-2-20(18,19)7-3-4-8(12)9(5-7)16-17-10(6-13)11(14)15/h3-5,16H,2H2,1H3,(H3,14,15)/b17-10+
InChIKeyAAHGFRPIXUQPRG-LICLKQGHSA-N
MW358.22 g/mol
LogP1.47
Rot. Bonds5

About (1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172932086) has the molecular formula C11H12BrN5O2S and a molecular weight of 358.22 g/mol. Its IUPAC name is (1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide
PubChem CID172932086
Molecular FormulaC11H12BrN5O2S
Molecular Weight358.22 g/mol
Exact Mass356.99
IUPAC Name(1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(S(=O)(=O)CC)ccc1Br
InChIInChI=1S/C11H12BrN5O2S/c1-2-20(18,19)7-3-4-8(12)9(5-7)16-17-10(6-13)11(14)15/h3-5,16H,2H2,1H3,(H3,14,15)/b17-10+
InChIKeyAAHGFRPIXUQPRG-LICLKQGHSA-N
XLogP1.47
TPSA132.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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

(1Z)-2-amino-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931818
(1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide
CID 172978501
(1Z)-2-amino-N-(4-bromo-2-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931849
(1Z)-2-amino-N-(4-bromo-2-methyl-3-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172977983
(1Z)-2-amino-N-(3-bromo-2-methylanilino)-2-iminoethanimidoyl cyanide
CID 172980433
(1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978388
(1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
CID 172976835
(1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide
CID 172976256
(1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931772
(1Z)-2-amino-N-(2-bromo-3-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931872
(1Z)-2-amino-N-(5-bromo-2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931715
(1Z)-2-amino-N-[2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]anilino]-2-iminoethanimidoyl cyanide
CID 172978978

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide (CID 172932086) is (1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(S(=O)(=O)CC)ccc1Br.
What is the InChIKey of (1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is AAHGFRPIXUQPRG-LICLKQGHSA-N. The full InChI is InChI=1S/C11H12BrN5O2S/c1-2-20(18,19)7-3-4-8(12)9(5-7)16-17-10(6-13)11(14)15/h3-5,16H,2H2,1H3,(H3,14,15)/b17-10+.
What are the key properties of (1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 358.22 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172932086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).