[(2S,5R,6R)-12,14-dibromo-13-methyl-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate

C20H18Br2N2O5S — CID 164622696

IUPAC[(2S,5R,6R)-12,14-dibromo-13-methyl-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]2OCc2nc4c(Br)c(C)c(Br)cc4n23)cc1
InChIInChI=1S/C20H18Br2N2O5S/c1-10-3-5-12(6-4-10)30(25,26)29-15-8-28-20-19(15)27-9-16-23-18-14(24(16)20)7-13(21)11(2)17(18)22/h3-7,15,19-20H,8-9H2,1-2H3/t15-,19-,20+/m1/s1
InChIKeyMAQPQQLZWSHDSS-YSGRDPCXSA-N
MW558.25 g/mol
LogP4.38
Rot. Bonds3

About [(2S,5R,6R)-12,14-dibromo-13-methyl-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)-12,14-dibromo-13-methyl-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 164622696) has the molecular formula C20H18Br2N2O5S and a molecular weight of 558.25 g/mol. Its IUPAC name is [(2S,5R,6R)-12,14-dibromo-13-methyl-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)-12,14-dibromo-13-methyl-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate
PubChem CID164622696
Molecular FormulaC20H18Br2N2O5S
Molecular Weight558.25 g/mol
Exact Mass555.93
IUPAC Name[(2S,5R,6R)-12,14-dibromo-13-methyl-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]2OCc2nc4c(Br)c(C)c(Br)cc4n23)cc1
InChIInChI=1S/C20H18Br2N2O5S/c1-10-3-5-12(6-4-10)30(25,26)29-15-8-28-20-19(15)27-9-16-23-18-14(24(16)20)7-13(21)11(2)17(18)22/h3-7,15,19-20H,8-9H2,1-2H3/t15-,19-,20+/m1/s1
InChIKeyMAQPQQLZWSHDSS-YSGRDPCXSA-N
XLogP4.38
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.25
LogP ≤ 54.38
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)-12,14-dibromo-13-methyl-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)-12,14-dibromo-13-methyl-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)-12,14-dibromo-13-methyl-3,7-dioxa-1,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-9,11,13,15-tetraen-5-yl] 4-methylbenzenesulfonate (CID 164622696) is [(2S,5R,6R)-12,14-dibromo-13-methyl-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)-12,14-dibromo-13-methyl-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)-12,14-dibromo-13-methyl-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]2OCc2nc4c(Br)c(C)c(Br)cc4n23)cc1.
What is the InChIKey of [(2S,5R,6R)-12,14-dibromo-13-methyl-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 MAQPQQLZWSHDSS-YSGRDPCXSA-N. The full InChI is InChI=1S/C20H18Br2N2O5S/c1-10-3-5-12(6-4-10)30(25,26)29-15-8-28-20-19(15)27-9-16-23-18-14(24(16)20)7-13(21)11(2)17(18)22/h3-7,15,19-20H,8-9H2,1-2H3/t15-,19-,20+/m1/s1.
What are the key properties of [(2S,5R,6R)-12,14-dibromo-13-methyl-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)-12,14-dibromo-13-methyl-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 558.25 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R,6R)-12,14-dibromo-13-methyl-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 164622696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).