N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide

C18H17FN2O4S — CID 55537637

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc(F)cc1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17FN2O4S/c19-12-1-4-14(5-2-12)26-10-7-17(22)21-18(23)20-13-3-6-15-16(11-13)25-9-8-24-15/h1-6,11H,7-10H2,(H2,20,21,22,23)
InChIKeyMZHOTMMRDXMAFJ-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.43
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide (PubChem CID 55537637) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide
PubChem CID55537637
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc(F)cc1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17FN2O4S/c19-12-1-4-14(5-2-12)26-10-7-17(22)21-18(23)20-13-3-6-15-16(11-13)25-9-8-24-15/h1-6,11H,7-10H2,(H2,20,21,22,23)
InChIKeyMZHOTMMRDXMAFJ-UHFFFAOYSA-N
XLogP3.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650866
3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
CID 46683502
2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 26649194
2-(4-acetamidophenyl)sulfanyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)acetamide
CID 35431659
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
CID 7458007
N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 9042684
3-(4-fluorophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide
CID 112764858
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)oxamide
CID 44997744
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
N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]piperidin-4-yl]-4-fluorobenzamide
CID 34792575
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 46535477

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide (CID 55537637) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide is O=C(CCSc1ccc(F)cc1)NC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide?
The InChIKey is MZHOTMMRDXMAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c19-12-1-4-14(5-2-12)26-10-7-17(22)21-18(23)20-13-3-6-15-16(11-13)25-9-8-24-15/h1-6,11H,7-10H2,(H2,20,21,22,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide has a molecular weight of 376.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-(4-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 55537637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).