5-(4-bromophenyl)-4-methoxy-7-methylsulfonyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),7,9,11-tetraen-3-one

C19H17BrN2O4S — CID 10527493

IUPAC5-(4-bromophenyl)-4-methoxy-7-methylsulfonyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),7,9,11-tetraen-3-one
SMILESCOC1C(=O)N2c3ccccc3N=C(S(C)(=O)=O)CC12c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O4S/c1-26-17-18(23)22-15-6-4-3-5-14(15)21-16(27(2,24)25)11-19(17,22)12-7-9-13(20)10-8-12/h3-10,17H,11H2,1-2H3
InChIKeyRUJMAJNMJBMXTB-UHFFFAOYSA-N
MW449.33 g/mol
LogP3.18
Rot. Bonds2

About 5-(4-bromophenyl)-4-methoxy-7-methylsulfonyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),7,9,11-tetraen-3-one

5-(4-bromophenyl)-4-methoxy-7-methylsulfonyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),7,9,11-tetraen-3-one (PubChem CID 10527493) has the molecular formula C19H17BrN2O4S and a molecular weight of 449.33 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-methoxy-7-methylsulfonyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),7,9,11-tetraen-3-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-methoxy-7-methylsulfonyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),7,9,11-tetraen-3-one
PubChem CID10527493
Molecular FormulaC19H17BrN2O4S
Molecular Weight449.33 g/mol
Exact Mass448.01
IUPAC Name5-(4-bromophenyl)-4-methoxy-7-methylsulfonyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),7,9,11-tetraen-3-one
SMILESCOC1C(=O)N2c3ccccc3N=C(S(C)(=O)=O)CC12c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O4S/c1-26-17-18(23)22-15-6-4-3-5-14(15)21-16(27(2,24)25)11-19(17,22)12-7-9-13(20)10-8-12/h3-10,17H,11H2,1-2H3
InChIKeyRUJMAJNMJBMXTB-UHFFFAOYSA-N
XLogP3.18
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-methoxy-7-methylsulfonyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),7,9,11-tetraen-3-one?
The IUPAC name of 5-(4-bromophenyl)-4-methoxy-7-methylsulfonyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),7,9,11-tetraen-3-one (CID 10527493) is 5-(4-bromophenyl)-4-methoxy-7-methylsulfonyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),7,9,11-tetraen-3-one.
What is the SMILES notation for 5-(4-bromophenyl)-4-methoxy-7-methylsulfonyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),7,9,11-tetraen-3-one?
The canonical SMILES for 5-(4-bromophenyl)-4-methoxy-7-methylsulfonyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),7,9,11-tetraen-3-one is COC1C(=O)N2c3ccccc3N=C(S(C)(=O)=O)CC12c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-4-methoxy-7-methylsulfonyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),7,9,11-tetraen-3-one?
The InChIKey is RUJMAJNMJBMXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4S/c1-26-17-18(23)22-15-6-4-3-5-14(15)21-16(27(2,24)25)11-19(17,22)12-7-9-13(20)10-8-12/h3-10,17H,11H2,1-2H3.
What are the key properties of 5-(4-bromophenyl)-4-methoxy-7-methylsulfonyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),7,9,11-tetraen-3-one?
5-(4-bromophenyl)-4-methoxy-7-methylsulfonyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),7,9,11-tetraen-3-one has a molecular weight of 449.33 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-methoxy-7-methylsulfonyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),7,9,11-tetraen-3-one is sourced from PubChem (CID 10527493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).