(1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide

C15H20N6O2S — CID 172977456

IUPAC(1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(N2CCCCC2)ccc1S(C)(=O)=O
InChIInChI=1S/C15H20N6O2S/c1-24(22,23)14-6-5-11(21-7-3-2-4-8-21)9-12(14)19-20-13(10-16)15(17)18/h5-6,9,19H,2-4,7-8H2,1H3,(H3,17,18)/b20-13+
InChIKeyXBDMCVIRUCDFGQ-DEDYPNTBSA-N
MW348.43 g/mol
LogP1.31
Rot. Bonds5

About (1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide

(1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide (PubChem CID 172977456) has the molecular formula C15H20N6O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is (1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide
PubChem CID172977456
Molecular FormulaC15H20N6O2S
Molecular Weight348.43 g/mol
Exact Mass348.14
IUPAC Name(1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(N2CCCCC2)ccc1S(C)(=O)=O
InChIInChI=1S/C15H20N6O2S/c1-24(22,23)14-6-5-11(21-7-3-2-4-8-21)9-12(14)19-20-13(10-16)15(17)18/h5-6,9,19H,2-4,7-8H2,1H3,(H3,17,18)/b20-13+
InChIKeyXBDMCVIRUCDFGQ-DEDYPNTBSA-N
XLogP1.31
TPSA135.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid
CID 172979782
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 172979298
2-[(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)hydrazinylidene]propanedinitrile
CID 169340570
(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea
CID 169356616
(1Z)-2-amino-N-(3-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide
CID 172979131
(1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978388
(1Z)-2-amino-N-[4-(4-carbamoylpiperidin-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978875
(1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide
CID 172977852
(1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978140
(1Z)-2-amino-N-(4-bromo-2-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931849
(1Z)-2-amino-2-imino-N-(4-piperazin-1-ylanilino)ethanimidoyl cyanide
CID 172976456
(1Z)-2-amino-2-imino-N-(2-morpholin-4-ylanilino)ethanimidoyl cyanide
CID 172976073

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide (CID 172977456) is (1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(N2CCCCC2)ccc1S(C)(=O)=O.
What is the InChIKey of (1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide?
The InChIKey is XBDMCVIRUCDFGQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C15H20N6O2S/c1-24(22,23)14-6-5-11(21-7-3-2-4-8-21)9-12(14)19-20-13(10-16)15(17)18/h5-6,9,19H,2-4,7-8H2,1H3,(H3,17,18)/b20-13+.
What are the key properties of (1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide?
(1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide has a molecular weight of 348.43 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide is sourced from PubChem (CID 172977456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).