N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide

C22H17FN2O4S — CID 17429171

IUPACN-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
SMILESO=C(CSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)Nc1ccc(F)cc1
InChIInChI=1S/C22H17FN2O4S/c23-14-5-7-15(8-6-14)24-21(26)12-30-20-4-2-1-3-17(20)22(27)25-16-9-10-18-19(11-16)29-13-28-18/h1-11H,12-13H2,(H,24,26)(H,25,27)
InChIKeyKXQQPLYOOGTQER-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.54
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 17429171) has the molecular formula C22H17FN2O4S and a molecular weight of 424.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
PubChem CID17429171
Molecular FormulaC22H17FN2O4S
Molecular Weight424.45 g/mol
Exact Mass424.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
SMILESO=C(CSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)Nc1ccc(F)cc1
InChIInChI=1S/C22H17FN2O4S/c23-14-5-7-15(8-6-14)24-21(26)12-30-20-4-2-1-3-17(20)22(27)25-16-9-10-18-19(11-16)29-13-28-18/h1-11H,12-13H2,(H,24,26)(H,25,27)
InChIKeyKXQQPLYOOGTQER-UHFFFAOYSA-N
XLogP4.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzamide
CID 120506749
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 42106704
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)benzamide
CID 2472291
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 55308465
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)benzamide
CID 30887113
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide
CID 112760767
N-(4-fluorophenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 8744220
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 40943389
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18903952
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 4795088
8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22785159

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide (CID 17429171) is N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide is O=C(CSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)Nc1ccc(F)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is KXQQPLYOOGTQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4S/c23-14-5-7-15(8-6-14)24-21(26)12-30-20-4-2-1-3-17(20)22(27)25-16-9-10-18-19(11-16)29-13-28-18/h1-11H,12-13H2,(H,24,26)(H,25,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide?
N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 424.45 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 17429171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).