ethyl 12-(benzenesulfonyl)-4-bromo-13-oxo-6,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11-tetraene-5-carboxylate

C21H19BrN2O5S — CID 162425644

IUPACethyl 12-(benzenesulfonyl)-4-bromo-13-oxo-6,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11-tetraene-5-carboxylate
SMILESCCOC(=O)c1c(Br)cc2n1CCCc1cc(S(=O)(=O)c3ccccc3)c(=O)[nH]c1-2
InChIInChI=1S/C21H19BrN2O5S/c1-2-29-21(26)19-15(22)12-16-18-13(7-6-10-24(16)19)11-17(20(25)23-18)30(27,28)14-8-4-3-5-9-14/h3-5,8-9,11-12H,2,6-7,10H2,1H3,(H,23,25)
InChIKeyAPIKMFDBFIYTNQ-UHFFFAOYSA-N
MW491.36 g/mol
LogP3.56
Rot. Bonds4

About ethyl 12-(benzenesulfonyl)-4-bromo-13-oxo-6,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11-tetraene-5-carboxylate

ethyl 12-(benzenesulfonyl)-4-bromo-13-oxo-6,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11-tetraene-5-carboxylate (PubChem CID 162425644) has the molecular formula C21H19BrN2O5S and a molecular weight of 491.36 g/mol. Its IUPAC name is ethyl 12-(benzenesulfonyl)-4-bromo-13-oxo-6,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11-tetraene-5-carboxylate.

Molecular Properties

Compound Nameethyl 12-(benzenesulfonyl)-4-bromo-13-oxo-6,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11-tetraene-5-carboxylate
PubChem CID162425644
Molecular FormulaC21H19BrN2O5S
Molecular Weight491.36 g/mol
Exact Mass490.02
IUPAC Nameethyl 12-(benzenesulfonyl)-4-bromo-13-oxo-6,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11-tetraene-5-carboxylate
SMILESCCOC(=O)c1c(Br)cc2n1CCCc1cc(S(=O)(=O)c3ccccc3)c(=O)[nH]c1-2
InChIInChI=1S/C21H19BrN2O5S/c1-2-29-21(26)19-15(22)12-16-18-13(7-6-10-24(16)19)11-17(20(25)23-18)30(27,28)14-8-4-3-5-9-14/h3-5,8-9,11-12H,2,6-7,10H2,1H3,(H,23,25)
InChIKeyAPIKMFDBFIYTNQ-UHFFFAOYSA-N
XLogP3.56
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 12-(benzenesulfonyl)-4-bromo-13-oxo-6,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11-tetraene-5-carboxylate with MolForge

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Related Compounds

CID 46897972
CID 46897972
CID 46897973
CID 46897973
CID 49799352
CID 49799352
CID 53249123
CID 53249123
CID 137642957
CID 137642957
CID 137658468
CID 137658468
CID 49799189
CID 49799189
CID 71459259
CID 71459259
CID 137631483
CID 137631483
CID 166758204
CID 166758204
CID 89657250
CID 89657250
CID 117775867
CID 117775867

Frequently Asked Questions

What is the IUPAC name of ethyl 12-(benzenesulfonyl)-4-bromo-13-oxo-6,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11-tetraene-5-carboxylate?
The IUPAC name of ethyl 12-(benzenesulfonyl)-4-bromo-13-oxo-6,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11-tetraene-5-carboxylate (CID 162425644) is ethyl 12-(benzenesulfonyl)-4-bromo-13-oxo-6,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11-tetraene-5-carboxylate.
What is the SMILES notation for ethyl 12-(benzenesulfonyl)-4-bromo-13-oxo-6,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11-tetraene-5-carboxylate?
The canonical SMILES for ethyl 12-(benzenesulfonyl)-4-bromo-13-oxo-6,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11-tetraene-5-carboxylate is CCOC(=O)c1c(Br)cc2n1CCCc1cc(S(=O)(=O)c3ccccc3)c(=O)[nH]c1-2.
What is the InChIKey of ethyl 12-(benzenesulfonyl)-4-bromo-13-oxo-6,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11-tetraene-5-carboxylate?
The InChIKey is APIKMFDBFIYTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O5S/c1-2-29-21(26)19-15(22)12-16-18-13(7-6-10-24(16)19)11-17(20(25)23-18)30(27,28)14-8-4-3-5-9-14/h3-5,8-9,11-12H,2,6-7,10H2,1H3,(H,23,25).
What are the key properties of ethyl 12-(benzenesulfonyl)-4-bromo-13-oxo-6,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11-tetraene-5-carboxylate?
ethyl 12-(benzenesulfonyl)-4-bromo-13-oxo-6,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11-tetraene-5-carboxylate has a molecular weight of 491.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-(benzenesulfonyl)-4-bromo-13-oxo-6,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11-tetraene-5-carboxylate is sourced from PubChem (CID 162425644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).