2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide

C29H26FN3O4S — CID 43876806

IUPAC2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(COc2ccc(/C=N/NC(=O)CN(c3ccccc3F)S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H26FN3O4S/c1-22-11-13-24(14-12-22)21-37-25-17-15-23(16-18-25)19-31-32-29(34)20-33(28-10-6-5-9-27(28)30)38(35,36)26-7-3-2-4-8-26/h2-19H,20-21H2,1H3,(H,32,34)/b31-19+
InChIKeyQTSGNOXLWZUOQS-ZCTHSVRISA-N
MW531.61 g/mol
LogP5.06
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 43876806) has the molecular formula C29H26FN3O4S and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID43876806
Molecular FormulaC29H26FN3O4S
Molecular Weight531.61 g/mol
Exact Mass531.16
IUPAC Name2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(COc2ccc(/C=N/NC(=O)CN(c3ccccc3F)S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H26FN3O4S/c1-22-11-13-24(14-12-22)21-37-25-17-15-23(16-18-25)19-31-32-29(34)20-33(28-10-6-5-9-27(28)30)38(35,36)26-7-3-2-4-8-26/h2-19H,20-21H2,1H3,(H,32,34)/b31-19+
InChIKeyQTSGNOXLWZUOQS-ZCTHSVRISA-N
XLogP5.06
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 92686425
methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838392
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 94838403
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 98095290
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 3108706
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 124544479
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126192299
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126034760
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 94838395
2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 92660771
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126033864
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126191333

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide (CID 43876806) is 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide is Cc1ccc(COc2ccc(/C=N/NC(=O)CN(c3ccccc3F)S(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is QTSGNOXLWZUOQS-ZCTHSVRISA-N. The full InChI is InChI=1S/C29H26FN3O4S/c1-22-11-13-24(14-12-22)21-37-25-17-15-23(16-18-25)19-31-32-29(34)20-33(28-10-6-5-9-27(28)30)38(35,36)26-7-3-2-4-8-26/h2-19H,20-21H2,1H3,(H,32,34)/b31-19+.
What are the key properties of 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 531.61 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 43876806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).