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

C21H14BrN7O2S — CID 90645418

IUPAC4-[4-amino-12-(4-bromophenyl)-3-cyano-5,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide
SMILESN#Cc1c(N)nn2cnc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)c12
InChIInChI=1S/C21H14BrN7O2S/c22-13-3-1-12(2-4-13)17-10-28(14-5-7-15(8-6-14)32(25,30)31)21-18(17)19-16(9-23)20(24)27-29(19)11-26-21/h1-8,10-11H,(H2,24,27)(H2,25,30,31)
InChIKeyOLFVFQXAJFEPCV-UHFFFAOYSA-N
MW508.36 g/mol
LogP3.20
Rot. Bonds3

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

4-[4-amino-12-(4-bromophenyl)-3-cyano-5,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide (PubChem CID 90645418) has the molecular formula C21H14BrN7O2S and a molecular weight of 508.36 g/mol. Its IUPAC name is 4-[4-amino-12-(4-bromophenyl)-3-cyano-5,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-amino-12-(4-bromophenyl)-3-cyano-5,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide
PubChem CID90645418
Molecular FormulaC21H14BrN7O2S
Molecular Weight508.36 g/mol
Exact Mass507.01
IUPAC Name4-[4-amino-12-(4-bromophenyl)-3-cyano-5,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide
SMILESN#Cc1c(N)nn2cnc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)c12
InChIInChI=1S/C21H14BrN7O2S/c22-13-3-1-12(2-4-13)17-10-28(14-5-7-15(8-6-14)32(25,30)31)21-18(17)19-16(9-23)20(24)27-29(19)11-26-21/h1-8,10-11H,(H2,24,27)(H2,25,30,31)
InChIKeyOLFVFQXAJFEPCV-UHFFFAOYSA-N
XLogP3.20
TPSA145.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.36
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-amino-12-(4-bromophenyl)-3-cyano-5,6,8,10-tetrazatricyclo[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-[4-amino-12-(4-bromophenyl)-3-cyano-5,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide?
The IUPAC name of 4-[4-amino-12-(4-bromophenyl)-3-cyano-5,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide (CID 90645418) is 4-[4-amino-12-(4-bromophenyl)-3-cyano-5,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-amino-12-(4-bromophenyl)-3-cyano-5,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-amino-12-(4-bromophenyl)-3-cyano-5,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide is N#Cc1c(N)nn2cnc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)c12.
What is the InChIKey of 4-[4-amino-12-(4-bromophenyl)-3-cyano-5,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide?
The InChIKey is OLFVFQXAJFEPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN7O2S/c22-13-3-1-12(2-4-13)17-10-28(14-5-7-15(8-6-14)32(25,30)31)21-18(17)19-16(9-23)20(24)27-29(19)11-26-21/h1-8,10-11H,(H2,24,27)(H2,25,30,31).
What are the key properties of 4-[4-amino-12-(4-bromophenyl)-3-cyano-5,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide?
4-[4-amino-12-(4-bromophenyl)-3-cyano-5,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide has a molecular weight of 508.36 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-12-(4-bromophenyl)-3-cyano-5,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide is sourced from PubChem (CID 90645418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).