N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide

C23H28F2N2O6S — CID 46476729

IUPACN-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
SMILESCC(NC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)c1cccc(OC(F)F)c1
InChIInChI=1S/C23H28F2N2O6S/c1-16(17-6-5-7-18(14-17)33-23(24)25)27-22(28)8-3-2-4-11-26-34(29,30)19-9-10-20-21(15-19)32-13-12-31-20/h5-7,9-10,14-16,23,26H,2-4,8,11-13H2,1H3,(H,27,28)
InChIKeyLMRSPAWNOGARSB-UHFFFAOYSA-N
MW498.55 g/mol
LogP3.78
Rot. Bonds12

About N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide

N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide (PubChem CID 46476729) has the molecular formula C23H28F2N2O6S and a molecular weight of 498.55 g/mol. Its IUPAC name is N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide.

Molecular Properties

Compound NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
PubChem CID46476729
Molecular FormulaC23H28F2N2O6S
Molecular Weight498.55 g/mol
Exact Mass498.16
IUPAC NameN-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
SMILESCC(NC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)c1cccc(OC(F)F)c1
InChIInChI=1S/C23H28F2N2O6S/c1-16(17-6-5-7-18(14-17)33-23(24)25)27-22(28)8-3-2-4-11-26-34(29,30)19-9-10-20-21(15-19)32-13-12-31-20/h5-7,9-10,14-16,23,26H,2-4,8,11-13H2,1H3,(H,27,28)
InChIKeyLMRSPAWNOGARSB-UHFFFAOYSA-N
XLogP3.78
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide
CID 30381788
N-tert-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 30780673
N-[1-(4-chlorophenyl)propyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 24613385
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-methyl-4-propan-2-yloxyphenyl)hexanamide
CID 55945947
N-(3-aminobutyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 119499319
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-propoxyphenyl)hexanamide
CID 34367453
N-[1-(3-chlorophenyl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylhexanamide
CID 55580264
3-[(4-acetylphenyl)sulfonylamino]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 41259437
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(3-methoxyphenyl)methyl]-N-methylhexanamide
CID 29251280
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2,3-dimethoxyphenyl)methyl]hexanamide
CID 55582418
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 42988320
3-(difluoromethoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)benzamide
CID 71892401

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
The IUPAC name of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide (CID 46476729) is N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide.
What is the SMILES notation for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
The canonical SMILES for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide is CC(NC(=O)CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)c1cccc(OC(F)F)c1.
What is the InChIKey of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
The InChIKey is LMRSPAWNOGARSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O6S/c1-16(17-6-5-7-18(14-17)33-23(24)25)27-22(28)8-3-2-4-11-26-34(29,30)19-9-10-20-21(15-19)32-13-12-31-20/h5-7,9-10,14-16,23,26H,2-4,8,11-13H2,1H3,(H,27,28).
What are the key properties of N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide?
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide has a molecular weight of 498.55 g/mol, XLogP of 3.78, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide is sourced from PubChem (CID 46476729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).