(1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide

C17H24Cl2N6O2S — CID 172978902

IUPAC(1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Cl)c(S(=O)(=O)N(CCCC)CCCC)cc1Cl
InChIInChI=1S/C17H24Cl2N6O2S/c1-3-5-7-25(8-6-4-2)28(26,27)16-10-12(18)14(9-13(16)19)23-24-15(11-20)17(21)22/h9-10,23H,3-8H2,1-2H3,(H3,21,22)/b24-15+
InChIKeyNRLBPBFIGTUAES-BUVRLJJBSA-N
MW447.39 g/mol
LogP3.81
Rot. Bonds11

About (1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172978902) has the molecular formula C17H24Cl2N6O2S and a molecular weight of 447.39 g/mol. Its IUPAC name is (1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172978902
Molecular FormulaC17H24Cl2N6O2S
Molecular Weight447.39 g/mol
Exact Mass446.11
IUPAC Name(1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Cl)c(S(=O)(=O)N(CCCC)CCCC)cc1Cl
InChIInChI=1S/C17H24Cl2N6O2S/c1-3-5-7-25(8-6-4-2)28(26,27)16-10-12(18)14(9-13(16)19)23-24-15(11-20)17(21)22/h9-10,23H,3-8H2,1-2H3,(H3,21,22)/b24-15+
InChIKeyNRLBPBFIGTUAES-BUVRLJJBSA-N
XLogP3.81
TPSA135.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 53.81
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-(4-tert-butyl-2-chloroanilino)-2-iminoethanimidoyl cyanide
CID 172976470
(1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide
CID 172977506
(1Z)-2-amino-N-(2-chloro-5-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172931799
(1Z)-2-amino-N-(2-chloro-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931563
(1Z)-2-amino-N-(2-chloro-5-fluoro-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978153
(1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide
CID 172932086
N,N-dibutyl-2,5-dichloro-4-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonamide
CID 168639504
(1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172976932
(1Z)-2-amino-N-[(6-chloro-2-methylindazol-5-yl)amino]-2-iminoethanimidoyl cyanide
CID 172976488
(1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide
CID 172977852
(1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172976589
(1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978388

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide (CID 172978902) is (1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(Cl)c(S(=O)(=O)N(CCCC)CCCC)cc1Cl.
What is the InChIKey of (1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is NRLBPBFIGTUAES-BUVRLJJBSA-N. The full InChI is InChI=1S/C17H24Cl2N6O2S/c1-3-5-7-25(8-6-4-2)28(26,27)16-10-12(18)14(9-13(16)19)23-24-15(11-20)17(21)22/h9-10,23H,3-8H2,1-2H3,(H3,21,22)/b24-15+.
What are the key properties of (1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 447.39 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[2,5-dichloro-4-(dibutylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172978902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).