(1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide

C11H13N5O4S2 — CID 172978388

IUPAC(1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(S(C)(=O)=O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C11H13N5O4S2/c1-21(17,18)8-3-7(4-9(5-8)22(2,19)20)15-16-10(6-12)11(13)14/h3-5,15H,1-2H3,(H3,13,14)/b16-10+
InChIKeyFQJYNIHUDKPDBO-MHWRWJLKSA-N
MW343.39 g/mol
LogP-0.28
Rot. Bonds5

About (1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172978388) has the molecular formula C11H13N5O4S2 and a molecular weight of 343.39 g/mol. Its IUPAC name is (1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172978388
Molecular FormulaC11H13N5O4S2
Molecular Weight343.39 g/mol
Exact Mass343.04
IUPAC Name(1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(S(C)(=O)=O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C11H13N5O4S2/c1-21(17,18)8-3-7(4-9(5-8)22(2,19)20)15-16-10(6-12)11(13)14/h3-5,15H,1-2H3,(H3,13,14)/b16-10+
InChIKeyFQJYNIHUDKPDBO-MHWRWJLKSA-N
XLogP-0.28
TPSA166.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-2-imino-N-(3-propan-2-ylsulfonylanilino)ethanimidoyl cyanide
CID 172979078
(1Z)-2-amino-N-(3,5-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980258
(1Z)-2-amino-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172978245
(1Z)-2-amino-2-imino-N-[4-(methanesulfonamido)-2-methylanilino]ethanimidoyl cyanide
CID 172977633
(1Z)-2-amino-2-imino-N-[3-[(4-methoxyphenyl)sulfamoyl]anilino]ethanimidoyl cyanide
CID 172978050
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromobenzoic acid
CID 172931896
(1Z)-2-amino-N-[4-(cyclopropylsulfamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172977067
(1Z)-2-amino-2-imino-N-(3-propan-2-ylanilino)ethanimidoyl cyanide
CID 172980200
(1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide
CID 172932086
(1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172977042

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide (CID 172978388) is (1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(S(C)(=O)=O)cc(S(C)(=O)=O)c1.
What is the InChIKey of (1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is FQJYNIHUDKPDBO-MHWRWJLKSA-N. The full InChI is InChI=1S/C11H13N5O4S2/c1-21(17,18)8-3-7(4-9(5-8)22(2,19)20)15-16-10(6-12)11(13)14/h3-5,15H,1-2H3,(H3,13,14)/b16-10+.
What are the key properties of (1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 343.39 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172978388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).