3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide

C19H19F3N2O5S — CID 55841751

IUPAC3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C19H19F3N2O5S/c20-14-7-12(19-13(8-14)10-28-11-29-19)3-5-23-18(25)4-6-24-30(26,27)15-1-2-16(21)17(22)9-15/h1-2,7-9,24H,3-6,10-11H2,(H,23,25)
InChIKeyVOZQQQGRZBQXSB-UHFFFAOYSA-N
MW444.43 g/mol
LogP2.00
Rot. Bonds8

About 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide

3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide (PubChem CID 55841751) has the molecular formula C19H19F3N2O5S and a molecular weight of 444.43 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
PubChem CID55841751
Molecular FormulaC19H19F3N2O5S
Molecular Weight444.43 g/mol
Exact Mass444.10
IUPAC Name3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C19H19F3N2O5S/c20-14-7-12(19-13(8-14)10-28-11-29-19)3-5-23-18(25)4-6-24-30(26,27)15-1-2-16(21)17(22)9-15/h1-2,7-9,24H,3-6,10-11H2,(H,23,25)
InChIKeyVOZQQQGRZBQXSB-UHFFFAOYSA-N
XLogP2.00
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 24547426
3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
CID 60547529
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-propan-2-yloxypropanamide
CID 87017351
3-[(3,4-difluorophenyl)sulfonylamino]-N-ethylpropanamide
CID 47101447
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55841367
4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide
CID 60513103
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2,2-dimethylpropanamide
CID 47180608
N-[2-(cyclohexen-1-yl)ethyl]-3-[(3,4-difluorophenyl)sulfonylamino]propanamide
CID 29261799
5-bromo-N-[2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-2-oxoethyl]furan-2-carboxamide
CID 51114597
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea
CID 55739098
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55842265
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 51120020

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide?
The IUPAC name of 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide (CID 55841751) is 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide.
What is the SMILES notation for 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide?
The canonical SMILES for 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide is O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)NCCc1cc(F)cc2c1OCOC2.
What is the InChIKey of 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide?
The InChIKey is VOZQQQGRZBQXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5S/c20-14-7-12(19-13(8-14)10-28-11-29-19)3-5-23-18(25)4-6-24-30(26,27)15-1-2-16(21)17(22)9-15/h1-2,7-9,24H,3-6,10-11H2,(H,23,25).
What are the key properties of 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide?
3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide has a molecular weight of 444.43 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide is sourced from PubChem (CID 55841751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).