N-(1,3-benzodioxol-5-yl)-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide

C22H19FN2O6S — CID 2211739

IUPACN-(1,3-benzodioxol-5-yl)-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN2O6S/c1-29-18-7-5-17(6-8-18)25(32(27,28)19-9-2-15(23)3-10-19)13-22(26)24-16-4-11-20-21(12-16)31-14-30-20/h2-12H,13-14H2,1H3,(H,24,26)
InChIKeyLEPTWGIHWYROEY-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.40
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide

N-(1,3-benzodioxol-5-yl)-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide (PubChem CID 2211739) has the molecular formula C22H19FN2O6S and a molecular weight of 458.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide
PubChem CID2211739
Molecular FormulaC22H19FN2O6S
Molecular Weight458.47 g/mol
Exact Mass458.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN2O6S/c1-29-18-7-5-17(6-8-18)25(32(27,28)19-9-2-15(23)3-10-19)13-22(26)24-16-4-11-20-21(12-16)31-14-30-20/h2-12H,13-14H2,1H3,(H,24,26)
InChIKeyLEPTWGIHWYROEY-UHFFFAOYSA-N
XLogP3.40
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide (CID 2211739) is N-(1,3-benzodioxol-5-yl)-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide is COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide?
The InChIKey is LEPTWGIHWYROEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O6S/c1-29-18-7-5-17(6-8-18)25(32(27,28)19-9-2-15(23)3-10-19)13-22(26)24-16-4-11-20-21(12-16)31-14-30-20/h2-12H,13-14H2,1H3,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide has a molecular weight of 458.47 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide is sourced from PubChem (CID 2211739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).