N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C21H17F3N2O6S2 — CID 1321124

IUPACN-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H17F3N2O6S2/c22-21(23,24)14-2-1-3-16(12-14)26-33(27,28)17-6-4-15(5-7-17)25-34(29,30)18-8-9-19-20(13-18)32-11-10-31-19/h1-9,12-13,25-26H,10-11H2
InChIKeyUROZHJFFKBQSPO-UHFFFAOYSA-N
MW514.50 g/mol
LogP4.08
Rot. Bonds6

About N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 1321124) has the molecular formula C21H17F3N2O6S2 and a molecular weight of 514.50 g/mol. Its IUPAC name is N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID1321124
Molecular FormulaC21H17F3N2O6S2
Molecular Weight514.50 g/mol
Exact Mass514.05
IUPAC NameN-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H17F3N2O6S2/c22-21(23,24)14-2-1-3-16(12-14)26-33(27,28)17-6-4-15(5-7-17)25-34(29,30)18-8-9-19-20(13-18)32-11-10-31-19/h1-9,12-13,25-26H,10-11H2
InChIKeyUROZHJFFKBQSPO-UHFFFAOYSA-N
XLogP4.08
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 1321124) is N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is UROZHJFFKBQSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O6S2/c22-21(23,24)14-2-1-3-16(12-14)26-33(27,28)17-6-4-15(5-7-17)25-34(29,30)18-8-9-19-20(13-18)32-11-10-31-19/h1-9,12-13,25-26H,10-11H2.
What are the key properties of N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 514.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 1321124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).