3-[(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzenesulfonic acid

C20H11BrN2O5S — CID 126562894

IUPAC3-[(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzenesulfonic acid
SMILESO=C1c2ccccc2-c2onc3c(Br)cc(Nc4cccc(S(=O)(=O)O)c4)c1c23
InChIInChI=1S/C20H11BrN2O5S/c21-14-9-15(22-10-4-3-5-11(8-10)29(25,26)27)16-17-18(14)23-28-20(17)13-7-2-1-6-12(13)19(16)24/h1-9,22H,(H,25,26,27)
InChIKeyVEZDBQZEXNLECU-UHFFFAOYSA-N
MW471.29 g/mol
LogP4.79
Rot. Bonds3

About 3-[(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzenesulfonic acid

3-[(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzenesulfonic acid (PubChem CID 126562894) has the molecular formula C20H11BrN2O5S and a molecular weight of 471.29 g/mol. Its IUPAC name is 3-[(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzenesulfonic acid
PubChem CID126562894
Molecular FormulaC20H11BrN2O5S
Molecular Weight471.29 g/mol
Exact Mass469.96
IUPAC Name3-[(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzenesulfonic acid
SMILESO=C1c2ccccc2-c2onc3c(Br)cc(Nc4cccc(S(=O)(=O)O)c4)c1c23
InChIInChI=1S/C20H11BrN2O5S/c21-14-9-15(22-10-4-3-5-11(8-10)29(25,26)27)16-17-18(14)23-28-20(17)13-7-2-1-6-12(13)19(16)24/h1-9,22H,(H,25,26,27)
InChIKeyVEZDBQZEXNLECU-UHFFFAOYSA-N
XLogP4.79
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.29
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzenesulfonic acid?
The IUPAC name of 3-[(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzenesulfonic acid (CID 126562894) is 3-[(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzenesulfonic acid.
What is the SMILES notation for 3-[(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzenesulfonic acid?
The canonical SMILES for 3-[(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzenesulfonic acid is O=C1c2ccccc2-c2onc3c(Br)cc(Nc4cccc(S(=O)(=O)O)c4)c1c23.
What is the InChIKey of 3-[(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzenesulfonic acid?
The InChIKey is VEZDBQZEXNLECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrN2O5S/c21-14-9-15(22-10-4-3-5-11(8-10)29(25,26)27)16-17-18(14)23-28-20(17)13-7-2-1-6-12(13)19(16)24/h1-9,22H,(H,25,26,27).
What are the key properties of 3-[(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzenesulfonic acid?
3-[(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzenesulfonic acid has a molecular weight of 471.29 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(12-bromo-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 126562894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).