[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate

C16H11N3O3S — CID 150092447

IUPAC[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate
SMILESN#CCc1ccc(C(C#N)=NOS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H11N3O3S/c17-11-10-13-6-8-14(9-7-13)16(12-18)19-22-23(20,21)15-4-2-1-3-5-15/h1-9H,10H2
InChIKeyDTMROBAQOZJPEQ-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.39
Rot. Bonds5

About [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate

[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate (PubChem CID 150092447) has the molecular formula C16H11N3O3S and a molecular weight of 325.35 g/mol. Its IUPAC name is [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate.

Molecular Properties

Compound Name[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate
PubChem CID150092447
Molecular FormulaC16H11N3O3S
Molecular Weight325.35 g/mol
Exact Mass325.05
IUPAC Name[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate
SMILESN#CCc1ccc(C(C#N)=NOS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H11N3O3S/c17-11-10-13-6-8-14(9-7-13)16(12-18)19-22-23(20,21)15-4-2-1-3-5-15/h1-9H,10H2
InChIKeyDTMROBAQOZJPEQ-UHFFFAOYSA-N
XLogP2.39
TPSA103.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate?
The IUPAC name of [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate (CID 150092447) is [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate.
What is the SMILES notation for [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate?
The canonical SMILES for [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate is N#CCc1ccc(C(C#N)=NOS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate?
The InChIKey is DTMROBAQOZJPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3S/c17-11-10-13-6-8-14(9-7-13)16(12-18)19-22-23(20,21)15-4-2-1-3-5-15/h1-9H,10H2.
What are the key properties of [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate?
[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate has a molecular weight of 325.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate is sourced from PubChem (CID 150092447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).