4-[12-(4-bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide

C18H12BrN7O2S — CID 90645423

IUPAC4-[12-(4-bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2nnnc32)cc1
InChIInChI=1S/C18H12BrN7O2S/c19-12-3-1-11(2-4-12)15-9-25(13-5-7-14(8-6-13)29(20,27)28)17-16(15)18-22-23-24-26(18)10-21-17/h1-10H,(H2,20,27,28)
InChIKeyYWRVKUQSWBCUCH-UHFFFAOYSA-N
MW470.31 g/mol
LogP2.54
Rot. Bonds3

About 4-[12-(4-bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide

4-[12-(4-bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide (PubChem CID 90645423) has the molecular formula C18H12BrN7O2S and a molecular weight of 470.31 g/mol. Its IUPAC name is 4-[12-(4-bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[12-(4-bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide
PubChem CID90645423
Molecular FormulaC18H12BrN7O2S
Molecular Weight470.31 g/mol
Exact Mass469.00
IUPAC Name4-[12-(4-bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2nnnc32)cc1
InChIInChI=1S/C18H12BrN7O2S/c19-12-3-1-11(2-4-12)15-9-25(13-5-7-14(8-6-13)29(20,27)28)17-16(15)18-22-23-24-26(18)10-21-17/h1-10H,(H2,20,27,28)
InChIKeyYWRVKUQSWBCUCH-UHFFFAOYSA-N
XLogP2.54
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[12-(4-bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide?
The IUPAC name of 4-[12-(4-bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide (CID 90645423) is 4-[12-(4-bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide.
What is the SMILES notation for 4-[12-(4-bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide?
The canonical SMILES for 4-[12-(4-bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c3c2ncn2nnnc32)cc1.
What is the InChIKey of 4-[12-(4-bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide?
The InChIKey is YWRVKUQSWBCUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN7O2S/c19-12-3-1-11(2-4-12)15-9-25(13-5-7-14(8-6-13)29(20,27)28)17-16(15)18-22-23-24-26(18)10-21-17/h1-10H,(H2,20,27,28).
What are the key properties of 4-[12-(4-bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide?
4-[12-(4-bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide has a molecular weight of 470.31 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(4-bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide is sourced from PubChem (CID 90645423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).