6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-5-methyl-1H-benzo[cd]indol-2-one

C27H24N2O4S — CID 15169687

IUPAC6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-5-methyl-1H-benzo[cd]indol-2-one
SMILESCOc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(ccc(C)c35)C(=O)N4)cc2)cc1
InChIInChI=1S/C27H24N2O4S/c1-17-4-13-22-26-23(28-27(22)30)14-15-24(25(17)26)29(2)16-18-5-9-20(10-6-18)34(31,32)21-11-7-19(33-3)8-12-21/h4-15H,16H2,1-3H3,(H,28,30)
InChIKeyAABJCGCAHOCIAJ-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.19
Rot. Bonds6

About 6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-5-methyl-1H-benzo[cd]indol-2-one

6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-5-methyl-1H-benzo[cd]indol-2-one (PubChem CID 15169687) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-5-methyl-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-5-methyl-1H-benzo[cd]indol-2-one
PubChem CID15169687
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC Name6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-5-methyl-1H-benzo[cd]indol-2-one
SMILESCOc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(ccc(C)c35)C(=O)N4)cc2)cc1
InChIInChI=1S/C27H24N2O4S/c1-17-4-13-22-26-23(28-27(22)30)14-15-24(25(17)26)29(2)16-18-5-9-20(10-6-18)34(31,32)21-11-7-19(33-3)8-12-21/h4-15H,16H2,1-3H3,(H,28,30)
InChIKeyAABJCGCAHOCIAJ-UHFFFAOYSA-N
XLogP5.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-5-methyl-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-5-methyl-1H-benzo[cd]indol-2-one (CID 15169687) is 6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-5-methyl-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-5-methyl-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-5-methyl-1H-benzo[cd]indol-2-one is COc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(ccc(C)c35)C(=O)N4)cc2)cc1.
What is the InChIKey of 6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-5-methyl-1H-benzo[cd]indol-2-one?
The InChIKey is AABJCGCAHOCIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-17-4-13-22-26-23(28-27(22)30)14-15-24(25(17)26)29(2)16-18-5-9-20(10-6-18)34(31,32)21-11-7-19(33-3)8-12-21/h4-15H,16H2,1-3H3,(H,28,30).
What are the key properties of 6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-5-methyl-1H-benzo[cd]indol-2-one?
6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-5-methyl-1H-benzo[cd]indol-2-one has a molecular weight of 472.57 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-5-methyl-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 15169687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).