[(Z)-[cyano-(3-phenylmethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate

C22H18N2O4S — CID 58664727

IUPAC[(Z)-[cyano-(3-phenylmethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(\C#N)c2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C22H18N2O4S/c1-17-10-12-21(13-11-17)29(25,26)28-24-22(15-23)19-8-5-9-20(14-19)27-16-18-6-3-2-4-7-18/h2-14H,16H2,1H3/b24-22+
InChIKeyKVFMHZAGEKNHRL-ZNTNEXAZSA-N
MW406.46 g/mol
LogP4.21
Rot. Bonds7

About [(Z)-[cyano-(3-phenylmethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate

[(Z)-[cyano-(3-phenylmethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate (PubChem CID 58664727) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is [(Z)-[cyano-(3-phenylmethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[cyano-(3-phenylmethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
PubChem CID58664727
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name[(Z)-[cyano-(3-phenylmethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(\C#N)c2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C22H18N2O4S/c1-17-10-12-21(13-11-17)29(25,26)28-24-22(15-23)19-8-5-9-20(14-19)27-16-18-6-3-2-4-7-18/h2-14H,16H2,1H3/b24-22+
InChIKeyKVFMHZAGEKNHRL-ZNTNEXAZSA-N
XLogP4.21
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.21
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 [(Z)-[cyano-(3-phenylmethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-[cyano-(3-phenylmethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate (CID 58664727) is [(Z)-[cyano-(3-phenylmethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-[cyano-(3-phenylmethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-[cyano-(3-phenylmethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/N=C(\C#N)c2cccc(OCc3ccccc3)c2)cc1.
What is the InChIKey of [(Z)-[cyano-(3-phenylmethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is KVFMHZAGEKNHRL-ZNTNEXAZSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-17-10-12-21(13-11-17)29(25,26)28-24-22(15-23)19-8-5-9-20(14-19)27-16-18-6-3-2-4-7-18/h2-14H,16H2,1H3/b24-22+.
What are the key properties of [(Z)-[cyano-(3-phenylmethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate?
[(Z)-[cyano-(3-phenylmethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 406.46 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[cyano-(3-phenylmethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 58664727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).