2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

C26H22FN3O4S — CID 3874301

IUPAC2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2c(O)ccc3ccccc23)c2ccccc2F)cc1
InChIInChI=1S/C26H22FN3O4S/c1-18-10-13-20(14-11-18)35(33,34)30(24-9-5-4-8-23(24)27)17-26(32)29-28-16-22-21-7-3-2-6-19(21)12-15-25(22)31/h2-16,31H,17H2,1H3,(H,29,32)
InChIKeyVHQNIMZKZQSXPH-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.34
Rot. Bonds7

About 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (PubChem CID 3874301) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
PubChem CID3874301
Molecular FormulaC26H22FN3O4S
Molecular Weight491.54 g/mol
Exact Mass491.13
IUPAC Name2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2c(O)ccc3ccccc23)c2ccccc2F)cc1
InChIInChI=1S/C26H22FN3O4S/c1-18-10-13-20(14-11-18)35(33,34)30(24-9-5-4-8-23(24)27)17-26(32)29-28-16-22-21-7-3-2-6-19(21)12-15-25(22)31/h2-16,31H,17H2,1H3,(H,29,32)
InChIKeyVHQNIMZKZQSXPH-UHFFFAOYSA-N
XLogP4.34
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The IUPAC name of 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (CID 3874301) is 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2c(O)ccc3ccccc23)c2ccccc2F)cc1.
What is the InChIKey of 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The InChIKey is VHQNIMZKZQSXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c1-18-10-13-20(14-11-18)35(33,34)30(24-9-5-4-8-23(24)27)17-26(32)29-28-16-22-21-7-3-2-6-19(21)12-15-25(22)31/h2-16,31H,17H2,1H3,(H,29,32).
What are the key properties of 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide has a molecular weight of 491.54 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 3874301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).