(4-methylphenyl)sulfonyl-[(Z)-2-phenyl-2-(2-phenylpyridin-1-ium-1-yl)ethenyl]azanide

C26H22N2O2S — CID 139123456

IUPAC(4-methylphenyl)sulfonyl-[(Z)-2-phenyl-2-(2-phenylpyridin-1-ium-1-yl)ethenyl]azanide
SMILESCc1ccc(S(=O)(=O)[N-]/C=C(/c2ccccc2)[n+]2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C26H22N2O2S/c1-21-15-17-24(18-16-21)31(29,30)27-20-26(23-12-6-3-7-13-23)28-19-9-8-14-25(28)22-10-4-2-5-11-22/h2-20H,1H3/b26-20-
InChIKeyBQSKXARNUKYSDC-QOMWVZHYSA-N
MW426.54 g/mol
LogP5.56
Rot. Bonds6

About (4-methylphenyl)sulfonyl-[(Z)-2-phenyl-2-(2-phenylpyridin-1-ium-1-yl)ethenyl]azanide

(4-methylphenyl)sulfonyl-[(Z)-2-phenyl-2-(2-phenylpyridin-1-ium-1-yl)ethenyl]azanide (PubChem CID 139123456) has the molecular formula C26H22N2O2S and a molecular weight of 426.54 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl-[(Z)-2-phenyl-2-(2-phenylpyridin-1-ium-1-yl)ethenyl]azanide.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl-[(Z)-2-phenyl-2-(2-phenylpyridin-1-ium-1-yl)ethenyl]azanide
PubChem CID139123456
Molecular FormulaC26H22N2O2S
Molecular Weight426.54 g/mol
Exact Mass426.14
IUPAC Name(4-methylphenyl)sulfonyl-[(Z)-2-phenyl-2-(2-phenylpyridin-1-ium-1-yl)ethenyl]azanide
SMILESCc1ccc(S(=O)(=O)[N-]/C=C(/c2ccccc2)[n+]2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C26H22N2O2S/c1-21-15-17-24(18-16-21)31(29,30)27-20-26(23-12-6-3-7-13-23)28-19-9-8-14-25(28)22-10-4-2-5-11-22/h2-20H,1H3/b26-20-
InChIKeyBQSKXARNUKYSDC-QOMWVZHYSA-N
XLogP5.56
TPSA52.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl-[(Z)-2-phenyl-2-(2-phenylpyridin-1-ium-1-yl)ethenyl]azanide?
The IUPAC name of (4-methylphenyl)sulfonyl-[(Z)-2-phenyl-2-(2-phenylpyridin-1-ium-1-yl)ethenyl]azanide (CID 139123456) is (4-methylphenyl)sulfonyl-[(Z)-2-phenyl-2-(2-phenylpyridin-1-ium-1-yl)ethenyl]azanide.
What is the SMILES notation for (4-methylphenyl)sulfonyl-[(Z)-2-phenyl-2-(2-phenylpyridin-1-ium-1-yl)ethenyl]azanide?
The canonical SMILES for (4-methylphenyl)sulfonyl-[(Z)-2-phenyl-2-(2-phenylpyridin-1-ium-1-yl)ethenyl]azanide is Cc1ccc(S(=O)(=O)[N-]/C=C(/c2ccccc2)[n+]2ccccc2-c2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl-[(Z)-2-phenyl-2-(2-phenylpyridin-1-ium-1-yl)ethenyl]azanide?
The InChIKey is BQSKXARNUKYSDC-QOMWVZHYSA-N. The full InChI is InChI=1S/C26H22N2O2S/c1-21-15-17-24(18-16-21)31(29,30)27-20-26(23-12-6-3-7-13-23)28-19-9-8-14-25(28)22-10-4-2-5-11-22/h2-20H,1H3/b26-20-.
What are the key properties of (4-methylphenyl)sulfonyl-[(Z)-2-phenyl-2-(2-phenylpyridin-1-ium-1-yl)ethenyl]azanide?
(4-methylphenyl)sulfonyl-[(Z)-2-phenyl-2-(2-phenylpyridin-1-ium-1-yl)ethenyl]azanide has a molecular weight of 426.54 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl-[(Z)-2-phenyl-2-(2-phenylpyridin-1-ium-1-yl)ethenyl]azanide is sourced from PubChem (CID 139123456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).