2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide

C27H24FN3O4S — CID 126129170

IUPAC2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)N/N=C\c1ccc(OCc2ccc3ccccc3c2)cc1)c1cccc(F)c1
InChIInChI=1S/C27H24FN3O4S/c1-36(33,34)31(25-8-4-7-24(28)16-25)18-27(32)30-29-17-20-10-13-26(14-11-20)35-19-21-9-12-22-5-2-3-6-23(22)15-21/h2-17H,18-19H2,1H3,(H,30,32)/b29-17-
InChIKeyCMORCYOPYCSQKT-RHANQZHGSA-N
MW505.57 g/mol
LogP4.47
Rot. Bonds9

About 2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide

2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide (PubChem CID 126129170) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide
PubChem CID126129170
Molecular FormulaC27H24FN3O4S
Molecular Weight505.57 g/mol
Exact Mass505.15
IUPAC Name2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)N/N=C\c1ccc(OCc2ccc3ccccc3c2)cc1)c1cccc(F)c1
InChIInChI=1S/C27H24FN3O4S/c1-36(33,34)31(25-8-4-7-24(28)16-25)18-27(32)30-29-17-20-10-13-26(14-11-20)35-19-21-9-12-22-5-2-3-6-23(22)15-21/h2-17H,18-19H2,1H3,(H,30,32)/b29-17-
InChIKeyCMORCYOPYCSQKT-RHANQZHGSA-N
XLogP4.47
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.47
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

N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126119788
[4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126135462
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126143655
2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 126133396
N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 2467181
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126145902
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28589040
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126125260
2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 43879695
N-[(E)-[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 97262973
2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 16761126
N-[(E)-(4-fluorophenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879653

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide (CID 126129170) is 2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide is CS(=O)(=O)N(CC(=O)N/N=C\c1ccc(OCc2ccc3ccccc3c2)cc1)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide?
The InChIKey is CMORCYOPYCSQKT-RHANQZHGSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-36(33,34)31(25-8-4-7-24(28)16-25)18-27(32)30-29-17-20-10-13-26(14-11-20)35-19-21-9-12-22-5-2-3-6-23(22)15-21/h2-17H,18-19H2,1H3,(H,30,32)/b29-17-.
What are the key properties of 2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide?
2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide has a molecular weight of 505.57 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126129170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).