4-[3-(4-bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide

C22H15BrN8O2S — CID 136607460

IUPAC4-[3-(4-bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide
SMILES[H]/N=C1/N=C2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3N=CN2NC=C1C#N
InChIInChI=1S/C22H15BrN8O2S/c23-15-3-1-13(2-4-15)18-11-30(16-5-7-17(8-6-16)34(26,32)33)21-19(18)22-29-20(25)14(9-24)10-28-31(22)12-27-21/h1-8,10-12,25,28H,(H2,26,32,33)/b25-20+
InChIKeyJJSVJXOUEHVTMA-LKUDQCMESA-N
MW535.39 g/mol
LogP3.18
Rot. Bonds3

About 4-[3-(4-bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide

4-[3-(4-bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide (PubChem CID 136607460) has the molecular formula C22H15BrN8O2S and a molecular weight of 535.39 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide
PubChem CID136607460
Molecular FormulaC22H15BrN8O2S
Molecular Weight535.39 g/mol
Exact Mass534.02
IUPAC Name4-[3-(4-bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide
SMILES[H]/N=C1/N=C2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3N=CN2NC=C1C#N
InChIInChI=1S/C22H15BrN8O2S/c23-15-3-1-13(2-4-15)18-11-30(16-5-7-17(8-6-16)34(26,32)33)21-19(18)22-29-20(25)14(9-24)10-28-31(22)12-27-21/h1-8,10-12,25,28H,(H2,26,32,33)/b25-20+
InChIKeyJJSVJXOUEHVTMA-LKUDQCMESA-N
XLogP3.18
TPSA152.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.39
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(4-bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide (CID 136607460) is 4-[3-(4-bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(4-bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(4-bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide is [H]/N=C1/N=C2c3c(-c4ccc(Br)cc4)cn(-c4ccc(S(N)(=O)=O)cc4)c3N=CN2NC=C1C#N.
What is the InChIKey of 4-[3-(4-bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide?
The InChIKey is JJSVJXOUEHVTMA-LKUDQCMESA-N. The full InChI is InChI=1S/C22H15BrN8O2S/c23-15-3-1-13(2-4-15)18-11-30(16-5-7-17(8-6-16)34(26,32)33)21-19(18)22-29-20(25)14(9-24)10-28-31(22)12-27-21/h1-8,10-12,25,28H,(H2,26,32,33)/b25-20+.
What are the key properties of 4-[3-(4-bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide?
4-[3-(4-bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide has a molecular weight of 535.39 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-12-cyano-13-imino-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,11-pentaen-5-yl]benzenesulfonamide is sourced from PubChem (CID 136607460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).