5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine

C24H37NO3S — CID 58247277

IUPAC5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine
SMILESCOCCCCCCCCCCCS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C24H37NO3S/c1-25(2)23-17-13-16-22-21(23)15-14-18-24(22)29(26,27)20-12-10-8-6-4-5-7-9-11-19-28-3/h13-18H,4-12,19-20H2,1-3H3
InChIKeyFEWWRUHNFLDSAV-UHFFFAOYSA-N
MW419.63 g/mol
LogP5.84
Rot. Bonds14

About 5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine

5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine (PubChem CID 58247277) has the molecular formula C24H37NO3S and a molecular weight of 419.63 g/mol. Its IUPAC name is 5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine.

Molecular Properties

Compound Name5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine
PubChem CID58247277
Molecular FormulaC24H37NO3S
Molecular Weight419.63 g/mol
Exact Mass419.25
IUPAC Name5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine
SMILESCOCCCCCCCCCCCS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C24H37NO3S/c1-25(2)23-17-13-16-22-21(23)15-14-18-24(22)29(26,27)20-12-10-8-6-4-5-7-9-11-19-28-3/h13-18H,4-12,19-20H2,1-3H3
InChIKeyFEWWRUHNFLDSAV-UHFFFAOYSA-N
XLogP5.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.63
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine?
The IUPAC name of 5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine (CID 58247277) is 5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine.
What is the SMILES notation for 5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine?
The canonical SMILES for 5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine is COCCCCCCCCCCCS(=O)(=O)c1cccc2c(N(C)C)cccc12.
What is the InChIKey of 5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine?
The InChIKey is FEWWRUHNFLDSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO3S/c1-25(2)23-17-13-16-22-21(23)15-14-18-24(22)29(26,27)20-12-10-8-6-4-5-7-9-11-19-28-3/h13-18H,4-12,19-20H2,1-3H3.
What are the key properties of 5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine?
5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine has a molecular weight of 419.63 g/mol, XLogP of 5.84, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine is sourced from PubChem (CID 58247277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).