6-[[4-(benzenesulfonyl)phenyl]methyl-(methylsulfanylmethyl)amino]-1H-benzo[cd]indol-2-one

C26H22N2O3S2 — CID 15169676

IUPAC6-[[4-(benzenesulfonyl)phenyl]methyl-(methylsulfanylmethyl)amino]-1H-benzo[cd]indol-2-one
SMILESCSCN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N2
InChIInChI=1S/C26H22N2O3S2/c1-32-17-28(24-15-14-23-25-21(24)8-5-9-22(25)26(29)27-23)16-18-10-12-20(13-11-18)33(30,31)19-6-3-2-4-7-19/h2-15H,16-17H2,1H3,(H,27,29)
InChIKeyFKOZKZPIFLAEQA-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.57
Rot. Bonds7

About 6-[[4-(benzenesulfonyl)phenyl]methyl-(methylsulfanylmethyl)amino]-1H-benzo[cd]indol-2-one

6-[[4-(benzenesulfonyl)phenyl]methyl-(methylsulfanylmethyl)amino]-1H-benzo[cd]indol-2-one (PubChem CID 15169676) has the molecular formula C26H22N2O3S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 6-[[4-(benzenesulfonyl)phenyl]methyl-(methylsulfanylmethyl)amino]-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[[4-(benzenesulfonyl)phenyl]methyl-(methylsulfanylmethyl)amino]-1H-benzo[cd]indol-2-one
PubChem CID15169676
Molecular FormulaC26H22N2O3S2
Molecular Weight474.61 g/mol
Exact Mass474.11
IUPAC Name6-[[4-(benzenesulfonyl)phenyl]methyl-(methylsulfanylmethyl)amino]-1H-benzo[cd]indol-2-one
SMILESCSCN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N2
InChIInChI=1S/C26H22N2O3S2/c1-32-17-28(24-15-14-23-25-21(24)8-5-9-22(25)26(29)27-23)16-18-10-12-20(13-11-18)33(30,31)19-6-3-2-4-7-19/h2-15H,16-17H2,1H3,(H,27,29)
InChIKeyFKOZKZPIFLAEQA-UHFFFAOYSA-N
XLogP5.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(benzenesulfonyl)phenyl]methyl-(methylsulfanylmethyl)amino]-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-[[4-(benzenesulfonyl)phenyl]methyl-(methylsulfanylmethyl)amino]-1H-benzo[cd]indol-2-one (CID 15169676) is 6-[[4-(benzenesulfonyl)phenyl]methyl-(methylsulfanylmethyl)amino]-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-[[4-(benzenesulfonyl)phenyl]methyl-(methylsulfanylmethyl)amino]-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-[[4-(benzenesulfonyl)phenyl]methyl-(methylsulfanylmethyl)amino]-1H-benzo[cd]indol-2-one is CSCN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N2.
What is the InChIKey of 6-[[4-(benzenesulfonyl)phenyl]methyl-(methylsulfanylmethyl)amino]-1H-benzo[cd]indol-2-one?
The InChIKey is FKOZKZPIFLAEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S2/c1-32-17-28(24-15-14-23-25-21(24)8-5-9-22(25)26(29)27-23)16-18-10-12-20(13-11-18)33(30,31)19-6-3-2-4-7-19/h2-15H,16-17H2,1H3,(H,27,29).
What are the key properties of 6-[[4-(benzenesulfonyl)phenyl]methyl-(methylsulfanylmethyl)amino]-1H-benzo[cd]indol-2-one?
6-[[4-(benzenesulfonyl)phenyl]methyl-(methylsulfanylmethyl)amino]-1H-benzo[cd]indol-2-one has a molecular weight of 474.61 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(benzenesulfonyl)phenyl]methyl-(methylsulfanylmethyl)amino]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 15169676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).