N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide

C18H17F3N2O6S — CID 55719246

IUPACN-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H17F3N2O6S/c19-18(20,21)11-27-10-17(24)22-12-1-3-13(4-2-12)23-30(25,26)14-5-6-15-16(9-14)29-8-7-28-15/h1-6,9,23H,7-8,10-11H2,(H,22,24)
InChIKeyKJGRGMCDICAYRQ-UHFFFAOYSA-N
MW446.40 g/mol
LogP2.78
Rot. Bonds7

About N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide

N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 55719246) has the molecular formula C18H17F3N2O6S and a molecular weight of 446.40 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID55719246
Molecular FormulaC18H17F3N2O6S
Molecular Weight446.40 g/mol
Exact Mass446.08
IUPAC NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide
SMILESO=C(COCC(F)(F)F)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H17F3N2O6S/c19-18(20,21)11-27-10-17(24)22-12-1-3-13(4-2-12)23-30(25,26)14-5-6-15-16(9-14)29-8-7-28-15/h1-6,9,23H,7-8,10-11H2,(H,22,24)
InChIKeyKJGRGMCDICAYRQ-UHFFFAOYSA-N
XLogP2.78
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-chlorophenyl)methoxy]-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]acetamide
CID 55792296
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 25044528
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 29169339
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(3-methylphenoxy)acetamide
CID 46520435
3-amino-N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]propanamide
CID 119270065
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2434190
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]hexanamide
CID 25469711
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetamide
CID 5186215
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
(3,3-dimethyl-2-oxobutyl) 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2436752
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 25481537
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea
CID 8603787

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide (CID 55719246) is N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide is O=C(COCC(F)(F)F)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is KJGRGMCDICAYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O6S/c19-18(20,21)11-27-10-17(24)22-12-1-3-13(4-2-12)23-30(25,26)14-5-6-15-16(9-14)29-8-7-28-15/h1-6,9,23H,7-8,10-11H2,(H,22,24).
What are the key properties of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide?
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 446.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 55719246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).