[[cyano-(4-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate

C16H14N2O4S — CID 53395461

IUPAC[[cyano-(4-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(C#N)=NOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H14N2O4S/c1-12-3-9-15(10-4-12)23(19,20)22-18-16(11-17)13-5-7-14(21-2)8-6-13/h3-10H,1-2H3
InChIKeyPCXUSBICWPJFTN-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.64
Rot. Bonds5

About [[cyano-(4-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate

[[cyano-(4-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate (PubChem CID 53395461) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is [[cyano-(4-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[cyano-(4-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
PubChem CID53395461
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name[[cyano-(4-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(C#N)=NOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H14N2O4S/c1-12-3-9-15(10-4-12)23(19,20)22-18-16(11-17)13-5-7-14(21-2)8-6-13/h3-10H,1-2H3
InChIKeyPCXUSBICWPJFTN-UHFFFAOYSA-N
XLogP2.64
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.64
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-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[cyano-(4-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate (CID 53395461) is [[cyano-(4-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[cyano-(4-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[cyano-(4-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate is COc1ccc(C(C#N)=NOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [[cyano-(4-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is PCXUSBICWPJFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-12-3-9-15(10-4-12)23(19,20)22-18-16(11-17)13-5-7-14(21-2)8-6-13/h3-10H,1-2H3.
What are the key properties of [[cyano-(4-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate?
[[cyano-(4-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 330.37 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyano-(4-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 53395461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).