N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide

C17H16FNO3S — CID 78786604

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccccc1F)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16FNO3S/c18-14-4-2-1-3-13(14)9-23-10-17(20)19-8-12-5-6-15-16(7-12)22-11-21-15/h1-7H,8-11H2,(H,19,20)
InChIKeyTVXMDOLFXRWJGL-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.10
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide (PubChem CID 78786604) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
PubChem CID78786604
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccccc1F)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16FNO3S/c18-14-4-2-1-3-13(14)9-23-10-17(20)19-8-12-5-6-15-16(7-12)22-11-21-15/h1-7H,8-11H2,(H,19,20)
InChIKeyTVXMDOLFXRWJGL-UHFFFAOYSA-N
XLogP3.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 3163440
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2637438
2-[acetyl-[(2-fluorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113162169
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]acetamide
CID 17424665
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 31322315
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(2-fluorophenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135882
3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113120936
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
CID 163335837
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide (CID 78786604) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide is O=C(CSCc1ccccc1F)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide?
The InChIKey is TVXMDOLFXRWJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S/c18-14-4-2-1-3-13(14)9-23-10-17(20)19-8-12-5-6-15-16(7-12)22-11-21-15/h1-7H,8-11H2,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide has a molecular weight of 333.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 78786604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).