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

C26H22N2O4S — CID 15169682

IUPAC6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-1H-benzo[cd]indol-2-one
SMILESCOc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(cccc35)C(=O)N4)cc2)cc1
InChIInChI=1S/C26H22N2O4S/c1-28(24-15-14-23-25-21(24)4-3-5-22(25)26(29)27-23)16-17-6-10-19(11-7-17)33(30,31)20-12-8-18(32-2)9-13-20/h3-15H,16H2,1-2H3,(H,27,29)
InChIKeyFLYFDHXKIIGVLZ-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.88
Rot. Bonds6

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

6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-1H-benzo[cd]indol-2-one (PubChem CID 15169682) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-1H-benzo[cd]indol-2-one
PubChem CID15169682
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-1H-benzo[cd]indol-2-one
SMILESCOc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(cccc35)C(=O)N4)cc2)cc1
InChIInChI=1S/C26H22N2O4S/c1-28(24-15-14-23-25-21(24)4-3-5-22(25)26(29)27-23)16-17-6-10-19(11-7-17)33(30,31)20-12-8-18(32-2)9-13-20/h3-15H,16H2,1-2H3,(H,27,29)
InChIKeyFLYFDHXKIIGVLZ-UHFFFAOYSA-N
XLogP4.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.88
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]-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-1H-benzo[cd]indol-2-one (CID 15169682) is 6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-1H-benzo[cd]indol-2-one is COc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(cccc35)C(=O)N4)cc2)cc1.
What is the InChIKey of 6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-1H-benzo[cd]indol-2-one?
The InChIKey is FLYFDHXKIIGVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-28(24-15-14-23-25-21(24)4-3-5-22(25)26(29)27-23)16-17-6-10-19(11-7-17)33(30,31)20-12-8-18(32-2)9-13-20/h3-15H,16H2,1-2H3,(H,27,29).
What are the key properties of 6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-1H-benzo[cd]indol-2-one?
6-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl-methylamino]-1H-benzo[cd]indol-2-one has a molecular weight of 458.54 g/mol, XLogP of 4.88, 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]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 15169682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).