2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide

C29H27FN2O6S — CID 43899643

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)c2ccccc2F)cc1OC
InChIInChI=1S/C29H27FN2O6S/c1-36-27-17-16-24(18-28(27)37-2)39(34,35)32(26-11-7-6-10-25(26)30)19-29(33)31-22-12-14-23(15-13-22)38-20-21-8-4-3-5-9-21/h3-18H,19-20H2,1-2H3,(H,31,33)
InChIKeyQDULKHPYQMJSJA-UHFFFAOYSA-N
MW550.61 g/mol
LogP5.26
Rot. Bonds11

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide (PubChem CID 43899643) has the molecular formula C29H27FN2O6S and a molecular weight of 550.61 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide
PubChem CID43899643
Molecular FormulaC29H27FN2O6S
Molecular Weight550.61 g/mol
Exact Mass550.16
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)c2ccccc2F)cc1OC
InChIInChI=1S/C29H27FN2O6S/c1-36-27-17-16-24(18-28(27)37-2)39(34,35)32(26-11-7-6-10-25(26)30)19-29(33)31-22-12-14-23(15-13-22)38-20-21-8-4-3-5-9-21/h3-18H,19-20H2,1-2H3,(H,31,33)
InChIKeyQDULKHPYQMJSJA-UHFFFAOYSA-N
XLogP5.26
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 51344853
2-[N-(dimethylsulfamoyl)-2-fluoroanilino]-N-(4-phenylmethoxyphenyl)acetamide
CID 99951086
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(3-fluorophenyl)acetamide
CID 30266174
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(3-ethoxyphenyl)acetamide
CID 30272598
N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 30256831
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(3-nitrophenyl)acetamide
CID 30267551
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 43880310
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(4-ethoxyphenyl)acetamide
CID 1098100
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 30264759
N-(4-ethylphenyl)-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30262115
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(4-phenoxyphenyl)acetamide
CID 43891741
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-naphthalen-1-ylacetamide
CID 30259391

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide (CID 43899643) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)c2ccccc2F)cc1OC.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide?
The InChIKey is QDULKHPYQMJSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O6S/c1-36-27-17-16-24(18-28(27)37-2)39(34,35)32(26-11-7-6-10-25(26)30)19-29(33)31-22-12-14-23(15-13-22)38-20-21-8-4-3-5-9-21/h3-18H,19-20H2,1-2H3,(H,31,33).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide has a molecular weight of 550.61 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(4-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 43899643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).