N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide

C16H13F2NO3S — CID 9042684

IUPACN-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc(F)c(F)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13F2NO3S/c17-12-3-2-11(8-13(12)18)23-6-5-16(20)19-10-1-4-14-15(7-10)22-9-21-14/h1-4,7-8H,5-6,9H2,(H,19,20)
InChIKeyBNLKPICQILGQAI-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.81
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide

N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide (PubChem CID 9042684) has the molecular formula C16H13F2NO3S and a molecular weight of 337.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide
PubChem CID9042684
Molecular FormulaC16H13F2NO3S
Molecular Weight337.35 g/mol
Exact Mass337.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc(F)c(F)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13F2NO3S/c17-12-3-2-11(8-13(12)18)23-6-5-16(20)19-10-1-4-14-15(7-10)22-9-21-14/h1-4,7-8H,5-6,9H2,(H,19,20)
InChIKeyBNLKPICQILGQAI-UHFFFAOYSA-N
XLogP3.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide
CID 52558754
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821915
2-(3,4-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7737032
1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide
CID 109022867
N-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9376473
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 55537637
N-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 113147284
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650866
N-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide
CID 108956702
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide
CID 112764858

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide (CID 9042684) is N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide is O=C(CCSc1ccc(F)c(F)c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide?
The InChIKey is BNLKPICQILGQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3S/c17-12-3-2-11(8-13(12)18)23-6-5-16(20)19-10-1-4-14-15(7-10)22-9-21-14/h1-4,7-8H,5-6,9H2,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide?
N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide has a molecular weight of 337.35 g/mol, XLogP of 3.81, 5 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-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 9042684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).