N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide

C18H17FN2O6S — CID 39083640

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide
SMILESO=C(CS(=O)(=O)CC(=O)Nc1ccc(F)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17FN2O6S/c19-13-2-4-14(5-3-13)21-18(23)10-28(24,25)9-17(22)20-8-12-1-6-15-16(7-12)27-11-26-15/h1-7H,8-11H2,(H,20,22)(H,21,23)
InChIKeyRYUVYFFDDSDOJR-UHFFFAOYSA-N
MW408.41 g/mol
LogP1.22
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide (PubChem CID 39083640) has the molecular formula C18H17FN2O6S and a molecular weight of 408.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide
PubChem CID39083640
Molecular FormulaC18H17FN2O6S
Molecular Weight408.41 g/mol
Exact Mass408.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide
SMILESO=C(CS(=O)(=O)CC(=O)Nc1ccc(F)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17FN2O6S/c19-13-2-4-14(5-3-13)21-18(23)10-28(24,25)9-17(22)20-8-12-1-6-15-16(7-12)27-11-26-15/h1-7H,8-11H2,(H,20,22)(H,21,23)
InChIKeyRYUVYFFDDSDOJR-UHFFFAOYSA-N
XLogP1.22
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)propanediamide
CID 108947217
N-[4-[[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide
CID 166205185
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-fluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109136698
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 39083637
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-fluorophenyl)-5-oxopentanamide
CID 110298086
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975780
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 112513932
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
N-(1,3-benzodioxol-5-yl)-2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetamide
CID 2579514
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113121090

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide (CID 39083640) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide is O=C(CS(=O)(=O)CC(=O)Nc1ccc(F)cc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide?
The InChIKey is RYUVYFFDDSDOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O6S/c19-13-2-4-14(5-3-13)21-18(23)10-28(24,25)9-17(22)20-8-12-1-6-15-16(7-12)27-11-26-15/h1-7H,8-11H2,(H,20,22)(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide has a molecular weight of 408.41 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfonylacetamide is sourced from PubChem (CID 39083640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).