6-N,8-N-dimethyl-2-oxo-6-N,8-N-diphenyl-1H-benzo[cd]indole-6,8-disulfonamide

C25H21N3O5S2 — CID 1280459

IUPAC6-N,8-N-dimethyl-2-oxo-6-N,8-N-diphenyl-1H-benzo[cd]indole-6,8-disulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)c2cccc3c2c1NC3=O
InChIInChI=1S/C25H21N3O5S2/c1-27(17-10-5-3-6-11-17)34(30,31)21-16-22(35(32,33)28(2)18-12-7-4-8-13-18)24-23-19(21)14-9-15-20(23)25(29)26-24/h3-16H,1-2H3,(H,26,29)
InChIKeyZTPFXVGPJWTOKB-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.06
Rot. Bonds6

About 6-N,8-N-dimethyl-2-oxo-6-N,8-N-diphenyl-1H-benzo[cd]indole-6,8-disulfonamide

6-N,8-N-dimethyl-2-oxo-6-N,8-N-diphenyl-1H-benzo[cd]indole-6,8-disulfonamide (PubChem CID 1280459) has the molecular formula C25H21N3O5S2 and a molecular weight of 507.59 g/mol. Its IUPAC name is 6-N,8-N-dimethyl-2-oxo-6-N,8-N-diphenyl-1H-benzo[cd]indole-6,8-disulfonamide.

Molecular Properties

Compound Name6-N,8-N-dimethyl-2-oxo-6-N,8-N-diphenyl-1H-benzo[cd]indole-6,8-disulfonamide
PubChem CID1280459
Molecular FormulaC25H21N3O5S2
Molecular Weight507.59 g/mol
Exact Mass507.09
IUPAC Name6-N,8-N-dimethyl-2-oxo-6-N,8-N-diphenyl-1H-benzo[cd]indole-6,8-disulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)c2cccc3c2c1NC3=O
InChIInChI=1S/C25H21N3O5S2/c1-27(17-10-5-3-6-11-17)34(30,31)21-16-22(35(32,33)28(2)18-12-7-4-8-13-18)24-23-19(21)14-9-15-20(23)25(29)26-24/h3-16H,1-2H3,(H,26,29)
InChIKeyZTPFXVGPJWTOKB-UHFFFAOYSA-N
XLogP4.06
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-N,8-N-dimethyl-2-oxo-6-N,8-N-diphenyl-1H-benzo[cd]indole-6,8-disulfonamide?
The IUPAC name of 6-N,8-N-dimethyl-2-oxo-6-N,8-N-diphenyl-1H-benzo[cd]indole-6,8-disulfonamide (CID 1280459) is 6-N,8-N-dimethyl-2-oxo-6-N,8-N-diphenyl-1H-benzo[cd]indole-6,8-disulfonamide.
What is the SMILES notation for 6-N,8-N-dimethyl-2-oxo-6-N,8-N-diphenyl-1H-benzo[cd]indole-6,8-disulfonamide?
The canonical SMILES for 6-N,8-N-dimethyl-2-oxo-6-N,8-N-diphenyl-1H-benzo[cd]indole-6,8-disulfonamide is CN(c1ccccc1)S(=O)(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)c2cccc3c2c1NC3=O.
What is the InChIKey of 6-N,8-N-dimethyl-2-oxo-6-N,8-N-diphenyl-1H-benzo[cd]indole-6,8-disulfonamide?
The InChIKey is ZTPFXVGPJWTOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S2/c1-27(17-10-5-3-6-11-17)34(30,31)21-16-22(35(32,33)28(2)18-12-7-4-8-13-18)24-23-19(21)14-9-15-20(23)25(29)26-24/h3-16H,1-2H3,(H,26,29).
What are the key properties of 6-N,8-N-dimethyl-2-oxo-6-N,8-N-diphenyl-1H-benzo[cd]indole-6,8-disulfonamide?
6-N,8-N-dimethyl-2-oxo-6-N,8-N-diphenyl-1H-benzo[cd]indole-6,8-disulfonamide has a molecular weight of 507.59 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,8-N-dimethyl-2-oxo-6-N,8-N-diphenyl-1H-benzo[cd]indole-6,8-disulfonamide is sourced from PubChem (CID 1280459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).