6-bromo-N-[(2S)-2-sulfamoylpropyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide

C11H15BrN2O6S2 — CID 97253306

IUPAC6-bromo-N-[(2S)-2-sulfamoylpropyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
SMILESC[C@@H](CNS(=O)(=O)c1cc2c(cc1Br)OCCO2)S(N)(=O)=O
InChIInChI=1S/C11H15BrN2O6S2/c1-7(21(13,15)16)6-14-22(17,18)11-5-10-9(4-8(11)12)19-2-3-20-10/h4-5,7,14H,2-3,6H2,1H3,(H2,13,15,16)/t7-/m0/s1
InChIKeyLDTFUHSCVSUEDJ-ZETCQYMHSA-N
MW415.29 g/mol
LogP0.18
Rot. Bonds5

About 6-bromo-N-[(2S)-2-sulfamoylpropyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide

6-bromo-N-[(2S)-2-sulfamoylpropyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide (PubChem CID 97253306) has the molecular formula C11H15BrN2O6S2 and a molecular weight of 415.29 g/mol. Its IUPAC name is 6-bromo-N-[(2S)-2-sulfamoylpropyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[(2S)-2-sulfamoylpropyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
PubChem CID97253306
Molecular FormulaC11H15BrN2O6S2
Molecular Weight415.29 g/mol
Exact Mass413.96
IUPAC Name6-bromo-N-[(2S)-2-sulfamoylpropyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
SMILESC[C@@H](CNS(=O)(=O)c1cc2c(cc1Br)OCCO2)S(N)(=O)=O
InChIInChI=1S/C11H15BrN2O6S2/c1-7(21(13,15)16)6-14-22(17,18)11-5-10-9(4-8(11)12)19-2-3-20-10/h4-5,7,14H,2-3,6H2,1H3,(H2,13,15,16)/t7-/m0/s1
InChIKeyLDTFUHSCVSUEDJ-ZETCQYMHSA-N
XLogP0.18
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-bromo-N-[2-(dimethylamino)-3-ethylpentyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 75511409
N-[3-(aminomethyl)pentan-3-yl]-6-bromo-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride
CID 119981178
N-(3-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide;hydrochloride
CID 119972671
6-bromo-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 48927193
6-bromo-N-(3-iodophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 60605016
N-(2-amino-2-phenylethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 119976246
6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 94870936
6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 120824627
N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 120664943
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55102421
2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide
CID 80708425
2,5-dibromo-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 83030925

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(2S)-2-sulfamoylpropyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The IUPAC name of 6-bromo-N-[(2S)-2-sulfamoylpropyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide (CID 97253306) is 6-bromo-N-[(2S)-2-sulfamoylpropyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide.
What is the SMILES notation for 6-bromo-N-[(2S)-2-sulfamoylpropyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The canonical SMILES for 6-bromo-N-[(2S)-2-sulfamoylpropyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide is C[C@@H](CNS(=O)(=O)c1cc2c(cc1Br)OCCO2)S(N)(=O)=O.
What is the InChIKey of 6-bromo-N-[(2S)-2-sulfamoylpropyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The InChIKey is LDTFUHSCVSUEDJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15BrN2O6S2/c1-7(21(13,15)16)6-14-22(17,18)11-5-10-9(4-8(11)12)19-2-3-20-10/h4-5,7,14H,2-3,6H2,1H3,(H2,13,15,16)/t7-/m0/s1.
What are the key properties of 6-bromo-N-[(2S)-2-sulfamoylpropyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
6-bromo-N-[(2S)-2-sulfamoylpropyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide has a molecular weight of 415.29 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(2S)-2-sulfamoylpropyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide is sourced from PubChem (CID 97253306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).