[amino-(cyanoamino)methylidene]-(4-methylphenyl)sulfonylazanium chloride

C9H11ClN4O2S — CID 171129957

IUPAC[amino-(cyanoamino)methylidene]-(4-methylphenyl)sulfonylazanium chloride
SMILESCc1ccc(S(=O)(=O)[NH+]=C(N)NC#N)cc1.[Cl-]
InChIInChI=1S/C9H10N4O2S.ClH/c1-7-2-4-8(5-3-7)16(14,15)13-9(11)12-6-10;/h2-5H,1H3,(H3,11,12,13);1H
InChIKeyRCDWCWVURXHJSO-UHFFFAOYSA-N
MW274.73 g/mol
LogP-4.85
Rot. Bonds2

About [amino-(cyanoamino)methylidene]-(4-methylphenyl)sulfonylazanium chloride

[amino-(cyanoamino)methylidene]-(4-methylphenyl)sulfonylazanium chloride (PubChem CID 171129957) has the molecular formula C9H11ClN4O2S and a molecular weight of 274.73 g/mol. Its IUPAC name is [amino-(cyanoamino)methylidene]-(4-methylphenyl)sulfonylazanium chloride.

Molecular Properties

Compound Name[amino-(cyanoamino)methylidene]-(4-methylphenyl)sulfonylazanium chloride
PubChem CID171129957
Molecular FormulaC9H11ClN4O2S
Molecular Weight274.73 g/mol
Exact Mass274.03
IUPAC Name[amino-(cyanoamino)methylidene]-(4-methylphenyl)sulfonylazanium chloride
SMILESCc1ccc(S(=O)(=O)[NH+]=C(N)NC#N)cc1.[Cl-]
InChIInChI=1S/C9H10N4O2S.ClH/c1-7-2-4-8(5-3-7)16(14,15)13-9(11)12-6-10;/h2-5H,1H3,(H3,11,12,13);1H
InChIKeyRCDWCWVURXHJSO-UHFFFAOYSA-N
XLogP-4.85
TPSA109.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 5-4.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-cyano-1-(4-methylphenyl)ethenyl] 4-methylbenzenesulfonate
CID 11483807
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate
CID 13000735
acetonitrile;4-methylbenzenesulfonamide
CID 67578872
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
4-methylbenzenesulfonic acid
CID 157221593
amino 4-methylbenzenesulfonate
CID 10965249
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
4-[2-cyano-1-(4-methylphenyl)sulfonyloxyethenyl]benzoic acid
CID 141132044
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
CID 6371597
CID 6371597

Frequently Asked Questions

What is the IUPAC name of [amino-(cyanoamino)methylidene]-(4-methylphenyl)sulfonylazanium chloride?
The IUPAC name of [amino-(cyanoamino)methylidene]-(4-methylphenyl)sulfonylazanium chloride (CID 171129957) is [amino-(cyanoamino)methylidene]-(4-methylphenyl)sulfonylazanium chloride.
What is the SMILES notation for [amino-(cyanoamino)methylidene]-(4-methylphenyl)sulfonylazanium chloride?
The canonical SMILES for [amino-(cyanoamino)methylidene]-(4-methylphenyl)sulfonylazanium chloride is Cc1ccc(S(=O)(=O)[NH+]=C(N)NC#N)cc1.[Cl-].
What is the InChIKey of [amino-(cyanoamino)methylidene]-(4-methylphenyl)sulfonylazanium chloride?
The InChIKey is RCDWCWVURXHJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S.ClH/c1-7-2-4-8(5-3-7)16(14,15)13-9(11)12-6-10;/h2-5H,1H3,(H3,11,12,13);1H.
What are the key properties of [amino-(cyanoamino)methylidene]-(4-methylphenyl)sulfonylazanium chloride?
[amino-(cyanoamino)methylidene]-(4-methylphenyl)sulfonylazanium chloride has a molecular weight of 274.73 g/mol, XLogP of -4.85, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(cyanoamino)methylidene]-(4-methylphenyl)sulfonylazanium chloride is sourced from PubChem (CID 171129957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).