4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide

C41H28N6O2S2 — CID 44605143

IUPAC4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(Nc3nc4c(sc5nnc(-c6ccccc6)c(-c6ccccc6)c54)c(-c4ccccc4)c3C#N)cc2)cc1
InChIInChI=1S/C41H28N6O2S2/c1-26-17-19-31(20-18-26)47-51(48,49)32-23-21-30(22-24-32)43-40-33(25-42)34(27-11-5-2-6-12-27)39-38(44-40)36-35(28-13-7-3-8-14-28)37(45-46-41(36)50-39)29-15-9-4-10-16-29/h2-24,47H,1H3,(H,43,44)
InChIKeyWDCMYSACMDZKKK-UHFFFAOYSA-N
MW700.85 g/mol
LogP9.97
Rot. Bonds8

About 4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide

4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 44605143) has the molecular formula C41H28N6O2S2 and a molecular weight of 700.85 g/mol. Its IUPAC name is 4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide
PubChem CID44605143
Molecular FormulaC41H28N6O2S2
Molecular Weight700.85 g/mol
Exact Mass700.17
IUPAC Name4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(Nc3nc4c(sc5nnc(-c6ccccc6)c(-c6ccccc6)c54)c(-c4ccccc4)c3C#N)cc2)cc1
InChIInChI=1S/C41H28N6O2S2/c1-26-17-19-31(20-18-26)47-51(48,49)32-23-21-30(22-24-32)43-40-33(25-42)34(27-11-5-2-6-12-27)39-38(44-40)36-35(28-13-7-3-8-14-28)37(45-46-41(36)50-39)29-15-9-4-10-16-29/h2-24,47H,1H3,(H,43,44)
InChIKeyWDCMYSACMDZKKK-UHFFFAOYSA-N
XLogP9.97
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.85
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide with MolForge

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Related Compounds

4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-nitrophenyl)benzenesulfonamide
CID 44605331
N-benzyl-4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]benzenesulfonamide
CID 44605142
4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile
CID 44604731
N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 172636407
2-[4-[[11-(4-methylanilino)-13-phenyl-8-thia-3,4,5,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]amino]phenyl]sulfonylguanidine
CID 155532242
4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 82309079
4-methyl-N-[4-[(6-phenylimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]benzenesulfonamide
CID 58617066
4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 3142176
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 15630605
4-methyl-N-(4-pyridin-2-ylphenyl)benzenesulfonamide
CID 169370373
4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 71473240

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide (CID 44605143) is 4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(Nc3nc4c(sc5nnc(-c6ccccc6)c(-c6ccccc6)c54)c(-c4ccccc4)c3C#N)cc2)cc1.
What is the InChIKey of 4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is WDCMYSACMDZKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N6O2S2/c1-26-17-19-31(20-18-26)47-51(48,49)32-23-21-30(22-24-32)43-40-33(25-42)34(27-11-5-2-6-12-27)39-38(44-40)36-35(28-13-7-3-8-14-28)37(45-46-41(36)50-39)29-15-9-4-10-16-29/h2-24,47H,1H3,(H,43,44).
What are the key properties of 4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide?
4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 700.85 g/mol, XLogP of 9.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyano-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-yl)amino]-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 44605143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).