N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide

C17H16FNO3S — CID 30510206

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C17H16FNO3S/c1-19(9-12-2-7-15-16(8-12)22-11-21-15)17(20)10-23-14-5-3-13(18)4-6-14/h2-8H,9-11H2,1H3
InChIKeyKLEHLIDHBVBPRJ-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.31
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide (PubChem CID 30510206) 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-(4-fluorophenyl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide
PubChem CID30510206
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C17H16FNO3S/c1-19(9-12-2-7-15-16(8-12)22-11-21-15)17(20)10-23-14-5-3-13(18)4-6-14/h2-8H,9-11H2,1H3
InChIKeyKLEHLIDHBVBPRJ-UHFFFAOYSA-N
XLogP3.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide
CID 18190229
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
2-(2,4-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
CID 8771115
1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenyl)sulfanylacetate
CID 78762992
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenyl)sulfanyl-N-methylacetamide
CID 30509851
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 51190278
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
2-(4-fluorophenyl)sulfanyl-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]acetamide
CID 86929156
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60685568
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-fluorophenoxy)-N-methylacetamide
CID 18116197

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide (CID 30510206) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide is CN(Cc1ccc2c(c1)OCO2)C(=O)CSc1ccc(F)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide?
The InChIKey is KLEHLIDHBVBPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-19(9-12-2-7-15-16(8-12)22-11-21-15)17(20)10-23-14-5-3-13(18)4-6-14/h2-8H,9-11H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide has a molecular weight of 333.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 30510206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).