[(2S,5R,6R)-13,14-dibromo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate

C19H16Br2N2O5S — CID 164625001

IUPAC[(2S,5R,6R)-13,14-dibromo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CO[C@H]3[C@@H]2OCc2nc4cc(Br)c(Br)cc4n23)cc1
InChIInChI=1S/C19H16Br2N2O5S/c1-10-2-4-11(5-3-10)29(24,25)28-16-8-27-19-18(16)26-9-17-22-14-6-12(20)13(21)7-15(14)23(17)19/h2-7,16,18-19H,8-9H2,1H3/t16-,18-,19+/m1/s1
InChIKeyRXEDERWUBRBCCM-QRQLOZEOSA-N
MW544.22 g/mol
LogP4.07
Rot. Bonds3

About [(2S,5R,6R)-13,14-dibromo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate

[(2S,5R,6R)-13,14-dibromo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate (PubChem CID 164625001) has the molecular formula C19H16Br2N2O5S and a molecular weight of 544.22 g/mol. Its IUPAC name is [(2S,5R,6R)-13,14-dibromo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,5R,6R)-13,14-dibromo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate
PubChem CID164625001
Molecular FormulaC19H16Br2N2O5S
Molecular Weight544.22 g/mol
Exact Mass541.91
IUPAC Name[(2S,5R,6R)-13,14-dibromo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CO[C@H]3[C@@H]2OCc2nc4cc(Br)c(Br)cc4n23)cc1
InChIInChI=1S/C19H16Br2N2O5S/c1-10-2-4-11(5-3-10)29(24,25)28-16-8-27-19-18(16)26-9-17-22-14-6-12(20)13(21)7-15(14)23(17)19/h2-7,16,18-19H,8-9H2,1H3/t16-,18-,19+/m1/s1
InChIKeyRXEDERWUBRBCCM-QRQLOZEOSA-N
XLogP4.07
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.22
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,5R,6R)-13,14-dibromo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R,6R)-13,14-dibromo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,5R,6R)-13,14-dibromo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate (CID 164625001) is [(2S,5R,6R)-13,14-dibromo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,5R,6R)-13,14-dibromo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,5R,6R)-13,14-dibromo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@H]3[C@@H]2OCc2nc4cc(Br)c(Br)cc4n23)cc1.
What is the InChIKey of [(2S,5R,6R)-13,14-dibromo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate?
The InChIKey is RXEDERWUBRBCCM-QRQLOZEOSA-N. The full InChI is InChI=1S/C19H16Br2N2O5S/c1-10-2-4-11(5-3-10)29(24,25)28-16-8-27-19-18(16)26-9-17-22-14-6-12(20)13(21)7-15(14)23(17)19/h2-7,16,18-19H,8-9H2,1H3/t16-,18-,19+/m1/s1.
What are the key properties of [(2S,5R,6R)-13,14-dibromo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate?
[(2S,5R,6R)-13,14-dibromo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate has a molecular weight of 544.22 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R,6R)-13,14-dibromo-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 164625001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).