2,6-dibromo-4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]benzenesulfonamide

C16H14Br2N2O4S — CID 91068635

IUPAC2,6-dibromo-4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1c(Br)cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)cc1Br
InChIInChI=1S/C16H14Br2N2O4S/c17-10-5-9(6-11(18)14(10)25(19,23)24)20-15(21)12-7-1-2-8(4-3-7)13(12)16(20)22/h1-2,5-8,21-22H,3-4H2,(H2,19,23,24)/t7-,8+
InChIKeyDDJIFFZHOHCSGI-OCAPTIKFSA-N
MW490.17 g/mol
LogP3.59
Rot. Bonds2

About 2,6-dibromo-4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]benzenesulfonamide

2,6-dibromo-4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]benzenesulfonamide (PubChem CID 91068635) has the molecular formula C16H14Br2N2O4S and a molecular weight of 490.17 g/mol. Its IUPAC name is 2,6-dibromo-4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-dibromo-4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]benzenesulfonamide
PubChem CID91068635
Molecular FormulaC16H14Br2N2O4S
Molecular Weight490.17 g/mol
Exact Mass487.90
IUPAC Name2,6-dibromo-4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1c(Br)cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)cc1Br
InChIInChI=1S/C16H14Br2N2O4S/c17-10-5-9(6-11(18)14(10)25(19,23)24)20-15(21)12-7-1-2-8(4-3-7)13(12)16(20)22/h1-2,5-8,21-22H,3-4H2,(H2,19,23,24)/t7-,8+
InChIKeyDDJIFFZHOHCSGI-OCAPTIKFSA-N
XLogP3.59
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.17
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 91039165
(1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90877682
(1S,7R)-4-(2-hydroxy-4,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 91395329
(1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90871097
2,6-dibromo-4-chlorobenzenesulfonamide
CID 130484005
4-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90892125
2-bromo-6-(cyclopropylamino)-4-fluorobenzenesulfonamide
CID 67530522
1-(4-amino-2,6-dibromophenyl)sulfonylpiperidin-3-ol
CID 43502745
4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 123393275
(1S,7S)-4-(4-bromo-3-chlorophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
CID 91563166
1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone
CID 91416933
1-(4-amino-2,6-dibromophenyl)sulfonylpiperidine-3-carboxamide
CID 43257284

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]benzenesulfonamide?
The IUPAC name of 2,6-dibromo-4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]benzenesulfonamide (CID 91068635) is 2,6-dibromo-4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]benzenesulfonamide.
What is the SMILES notation for 2,6-dibromo-4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]benzenesulfonamide?
The canonical SMILES for 2,6-dibromo-4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]benzenesulfonamide is NS(=O)(=O)c1c(Br)cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)cc1Br.
What is the InChIKey of 2,6-dibromo-4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]benzenesulfonamide?
The InChIKey is DDJIFFZHOHCSGI-OCAPTIKFSA-N. The full InChI is InChI=1S/C16H14Br2N2O4S/c17-10-5-9(6-11(18)14(10)25(19,23)24)20-15(21)12-7-1-2-8(4-3-7)13(12)16(20)22/h1-2,5-8,21-22H,3-4H2,(H2,19,23,24)/t7-,8+.
What are the key properties of 2,6-dibromo-4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]benzenesulfonamide?
2,6-dibromo-4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]benzenesulfonamide has a molecular weight of 490.17 g/mol, XLogP of 3.59, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]benzenesulfonamide is sourced from PubChem (CID 91068635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).