[4-(4-cyanophenyl)phenyl] 1-methyl-2-oxobenzo[cd]indole-6-sulfonate

C25H16N2O4S — CID 166181762

IUPAC[4-(4-cyanophenyl)phenyl] 1-methyl-2-oxobenzo[cd]indole-6-sulfonate
SMILESCN1C(=O)c2cccc3c(S(=O)(=O)Oc4ccc(-c5ccc(C#N)cc5)cc4)ccc1c23
InChIInChI=1S/C25H16N2O4S/c1-27-22-13-14-23(20-3-2-4-21(24(20)22)25(27)28)32(29,30)31-19-11-9-18(10-12-19)17-7-5-16(15-26)6-8-17/h2-14H,1H3
InChIKeyNKCFURKRJRJXAN-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.74
Rot. Bonds4

About [4-(4-cyanophenyl)phenyl] 1-methyl-2-oxobenzo[cd]indole-6-sulfonate

[4-(4-cyanophenyl)phenyl] 1-methyl-2-oxobenzo[cd]indole-6-sulfonate (PubChem CID 166181762) has the molecular formula C25H16N2O4S and a molecular weight of 440.48 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 1-methyl-2-oxobenzo[cd]indole-6-sulfonate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 1-methyl-2-oxobenzo[cd]indole-6-sulfonate
PubChem CID166181762
Molecular FormulaC25H16N2O4S
Molecular Weight440.48 g/mol
Exact Mass440.08
IUPAC Name[4-(4-cyanophenyl)phenyl] 1-methyl-2-oxobenzo[cd]indole-6-sulfonate
SMILESCN1C(=O)c2cccc3c(S(=O)(=O)Oc4ccc(-c5ccc(C#N)cc5)cc4)ccc1c23
InChIInChI=1S/C25H16N2O4S/c1-27-22-13-14-23(20-3-2-4-21(24(20)22)25(27)28)32(29,30)31-19-11-9-18(10-12-19)17-7-5-16(15-26)6-8-17/h2-14H,1H3
InChIKeyNKCFURKRJRJXAN-UHFFFAOYSA-N
XLogP4.74
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(4-cyanophenyl)phenyl] 1-methyl-2-oxobenzo[cd]indole-6-sulfonate with MolForge

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Related Compounds

[4-[acetyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]naphthalen-1-yl] acetate
CID 4856199
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile
CID 7670851
tert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate
CID 58320787
2-[ethyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid
CID 15944582
4-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]butanoate
CID 7263206
1-methyl-2-oxobenzo[cd]indole-6-sulfinic acid
CID 165455381
4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
CID 765217
(4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate
CID 2725580
(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate
CID 2804187
4-(1,2-dioxoacenaphthylen-5-yl)oxybenzonitrile
CID 4558065
4-[6-(4-methoxyphenyl)-2-oxobenzo[cd]indol-1-yl]butanenitrile
CID 67819482
4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile
CID 102435554

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 1-methyl-2-oxobenzo[cd]indole-6-sulfonate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 1-methyl-2-oxobenzo[cd]indole-6-sulfonate (CID 166181762) is [4-(4-cyanophenyl)phenyl] 1-methyl-2-oxobenzo[cd]indole-6-sulfonate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 1-methyl-2-oxobenzo[cd]indole-6-sulfonate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 1-methyl-2-oxobenzo[cd]indole-6-sulfonate is CN1C(=O)c2cccc3c(S(=O)(=O)Oc4ccc(-c5ccc(C#N)cc5)cc4)ccc1c23.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 1-methyl-2-oxobenzo[cd]indole-6-sulfonate?
The InChIKey is NKCFURKRJRJXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O4S/c1-27-22-13-14-23(20-3-2-4-21(24(20)22)25(27)28)32(29,30)31-19-11-9-18(10-12-19)17-7-5-16(15-26)6-8-17/h2-14H,1H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 1-methyl-2-oxobenzo[cd]indole-6-sulfonate?
[4-(4-cyanophenyl)phenyl] 1-methyl-2-oxobenzo[cd]indole-6-sulfonate has a molecular weight of 440.48 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 1-methyl-2-oxobenzo[cd]indole-6-sulfonate is sourced from PubChem (CID 166181762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).