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

C25H19N3O5S — CID 15169684

IUPAC6-[methyl-[[4-(4-nitrophenyl)sulfonylphenyl]methyl]amino]-1H-benzo[cd]indol-2-one
SMILESCN(Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc2c3c(cccc13)C(=O)N2
InChIInChI=1S/C25H19N3O5S/c1-27(23-14-13-22-24-20(23)3-2-4-21(24)25(29)26-22)15-16-5-9-18(10-6-16)34(32,33)19-11-7-17(8-12-19)28(30)31/h2-14H,15H2,1H3,(H,26,29)
InChIKeyPPDWKJHROGNHDT-UHFFFAOYSA-N
MW473.51 g/mol
LogP4.78
Rot. Bonds6

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

6-[methyl-[[4-(4-nitrophenyl)sulfonylphenyl]methyl]amino]-1H-benzo[cd]indol-2-one (PubChem CID 15169684) has the molecular formula C25H19N3O5S and a molecular weight of 473.51 g/mol. Its IUPAC name is 6-[methyl-[[4-(4-nitrophenyl)sulfonylphenyl]methyl]amino]-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[methyl-[[4-(4-nitrophenyl)sulfonylphenyl]methyl]amino]-1H-benzo[cd]indol-2-one
PubChem CID15169684
Molecular FormulaC25H19N3O5S
Molecular Weight473.51 g/mol
Exact Mass473.10
IUPAC Name6-[methyl-[[4-(4-nitrophenyl)sulfonylphenyl]methyl]amino]-1H-benzo[cd]indol-2-one
SMILESCN(Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc2c3c(cccc13)C(=O)N2
InChIInChI=1S/C25H19N3O5S/c1-27(23-14-13-22-24-20(23)3-2-4-21(24)25(29)26-22)15-16-5-9-18(10-6-16)34(32,33)19-11-7-17(8-12-19)28(30)31/h2-14H,15H2,1H3,(H,26,29)
InChIKeyPPDWKJHROGNHDT-UHFFFAOYSA-N
XLogP4.78
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[[4-(4-nitrophenyl)sulfonylphenyl]methyl]amino]-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-[methyl-[[4-(4-nitrophenyl)sulfonylphenyl]methyl]amino]-1H-benzo[cd]indol-2-one (CID 15169684) is 6-[methyl-[[4-(4-nitrophenyl)sulfonylphenyl]methyl]amino]-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-[methyl-[[4-(4-nitrophenyl)sulfonylphenyl]methyl]amino]-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-[methyl-[[4-(4-nitrophenyl)sulfonylphenyl]methyl]amino]-1H-benzo[cd]indol-2-one is CN(Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc2c3c(cccc13)C(=O)N2.
What is the InChIKey of 6-[methyl-[[4-(4-nitrophenyl)sulfonylphenyl]methyl]amino]-1H-benzo[cd]indol-2-one?
The InChIKey is PPDWKJHROGNHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5S/c1-27(23-14-13-22-24-20(23)3-2-4-21(24)25(29)26-22)15-16-5-9-18(10-6-16)34(32,33)19-11-7-17(8-12-19)28(30)31/h2-14H,15H2,1H3,(H,26,29).
What are the key properties of 6-[methyl-[[4-(4-nitrophenyl)sulfonylphenyl]methyl]amino]-1H-benzo[cd]indol-2-one?
6-[methyl-[[4-(4-nitrophenyl)sulfonylphenyl]methyl]amino]-1H-benzo[cd]indol-2-one has a molecular weight of 473.51 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-[[4-(4-nitrophenyl)sulfonylphenyl]methyl]amino]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 15169684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).