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

C28H21BrN6O2S — CID 90645432

IUPAC4-[3-(4-bromophenyl)-11-methyl-13-phenyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide
SMILESCC1=NN2C=Nc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)C2=NC(c2ccccc2)=C1
InChIInChI=1S/C28H21BrN6O2S/c1-18-15-25(20-5-3-2-4-6-20)32-28-26-24(19-7-9-21(29)10-8-19)16-34(27(26)31-17-35(28)33-18)22-11-13-23(14-12-22)38(30,36)37/h2-17H,1H3,(H2,30,36,37)
InChIKeyWDRUXIHVCWZQCM-UHFFFAOYSA-N
MW585.49 g/mol
LogP5.71
Rot. Bonds4

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

4-[3-(4-bromophenyl)-11-methyl-13-phenyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide (PubChem CID 90645432) has the molecular formula C28H21BrN6O2S and a molecular weight of 585.49 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-11-methyl-13-phenyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-11-methyl-13-phenyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide
PubChem CID90645432
Molecular FormulaC28H21BrN6O2S
Molecular Weight585.49 g/mol
Exact Mass584.06
IUPAC Name4-[3-(4-bromophenyl)-11-methyl-13-phenyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide
SMILESCC1=NN2C=Nc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)C2=NC(c2ccccc2)=C1
InChIInChI=1S/C28H21BrN6O2S/c1-18-15-25(20-5-3-2-4-6-20)32-28-26-24(19-7-9-21(29)10-8-19)16-34(27(26)31-17-35(28)33-18)22-11-13-23(14-12-22)38(30,36)37/h2-17H,1H3,(H2,30,36,37)
InChIKeyWDRUXIHVCWZQCM-UHFFFAOYSA-N
XLogP5.71
TPSA105.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.49
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-(4-bromophenyl)-11-methyl-13-phenyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide with MolForge

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Related Compounds

4-[2-Amino-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 90645415
4-[3-(4-Bromophenyl)-11-oxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide
CID 90645424
4-[3-(4-Bromophenyl)-11,12-dioxo-5,7,9,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7-tetraen-5-yl]benzenesulfonamide
CID 90645425
4-[3-[(Z)-(1-acetyl-2-oxoindol-3-ylidene)amino]-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 90645430
4-[5-(4-bromophenyl)-4-imino-3-[(Z)-(4-oxo-4-phenylbutan-2-ylidene)amino]pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 90645431
1-(4-Bromophenyl)-3-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]thiourea
CID 118716500
1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-iodophenyl)thiourea
CID 118716501
1-[4-(4-Bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]-3-(4-sulfamoylphenyl)thiourea
CID 118716502
4-[2-(Benzenesulfonamido)-4-(4-bromophenyl)-3-cyanopyrrol-1-yl]benzenesulfonamide
CID 118716504
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
ethyl (1E)-N-[4-(4-bromophenyl)-3-cyano-1-(4-sulfamoylphenyl)pyrrol-2-yl]methanimidate
CID 90645416
4-[3-Amino-5-(4-bromophenyl)-4-iminopyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 90645417

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-11-methyl-13-phenyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(4-bromophenyl)-11-methyl-13-phenyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide (CID 90645432) is 4-[3-(4-bromophenyl)-11-methyl-13-phenyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(4-bromophenyl)-11-methyl-13-phenyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(4-bromophenyl)-11-methyl-13-phenyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide is CC1=NN2C=Nc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)C2=NC(c2ccccc2)=C1.
What is the InChIKey of 4-[3-(4-bromophenyl)-11-methyl-13-phenyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide?
The InChIKey is WDRUXIHVCWZQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrN6O2S/c1-18-15-25(20-5-3-2-4-6-20)32-28-26-24(19-7-9-21(29)10-8-19)16-34(27(26)31-17-35(28)33-18)22-11-13-23(14-12-22)38(30,36)37/h2-17H,1H3,(H2,30,36,37).
What are the key properties of 4-[3-(4-bromophenyl)-11-methyl-13-phenyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide?
4-[3-(4-bromophenyl)-11-methyl-13-phenyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide has a molecular weight of 585.49 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-11-methyl-13-phenyl-5,7,9,10,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(14),2(6),3,7,10,12-hexaen-5-yl]benzenesulfonamide is sourced from PubChem (CID 90645432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).