[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino] undecanoate

C23H34N2O4S — CID 57013065

IUPAC[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino] undecanoate
SMILESCCCCCCCCCCC(=O)ONS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C23H34N2O4S/c1-4-5-6-7-8-9-10-11-18-23(26)29-24-30(27,28)22-17-13-14-19-20(22)15-12-16-21(19)25(2)3/h12-17,24H,4-11,18H2,1-3H3
InChIKeyYFMFNYAWEJQBIM-UHFFFAOYSA-N
MW434.60 g/mol
LogP5.17
Rot. Bonds13

About [[5-(dimethylamino)naphthalen-1-yl]sulfonylamino] undecanoate

[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino] undecanoate (PubChem CID 57013065) has the molecular formula C23H34N2O4S and a molecular weight of 434.60 g/mol. Its IUPAC name is [[5-(dimethylamino)naphthalen-1-yl]sulfonylamino] undecanoate.

Molecular Properties

Compound Name[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino] undecanoate
PubChem CID57013065
Molecular FormulaC23H34N2O4S
Molecular Weight434.60 g/mol
Exact Mass434.22
IUPAC Name[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino] undecanoate
SMILESCCCCCCCCCCC(=O)ONS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C23H34N2O4S/c1-4-5-6-7-8-9-10-11-18-23(26)29-24-30(27,28)22-17-13-14-19-20(22)15-12-16-21(19)25(2)3/h12-17,24H,4-11,18H2,1-3H3
InChIKeyYFMFNYAWEJQBIM-UHFFFAOYSA-N
XLogP5.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [[5-(dimethylamino)naphthalen-1-yl]sulfonylamino] undecanoate?
The IUPAC name of [[5-(dimethylamino)naphthalen-1-yl]sulfonylamino] undecanoate (CID 57013065) is [[5-(dimethylamino)naphthalen-1-yl]sulfonylamino] undecanoate.
What is the SMILES notation for [[5-(dimethylamino)naphthalen-1-yl]sulfonylamino] undecanoate?
The canonical SMILES for [[5-(dimethylamino)naphthalen-1-yl]sulfonylamino] undecanoate is CCCCCCCCCCC(=O)ONS(=O)(=O)c1cccc2c(N(C)C)cccc12.
What is the InChIKey of [[5-(dimethylamino)naphthalen-1-yl]sulfonylamino] undecanoate?
The InChIKey is YFMFNYAWEJQBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4S/c1-4-5-6-7-8-9-10-11-18-23(26)29-24-30(27,28)22-17-13-14-19-20(22)15-12-16-21(19)25(2)3/h12-17,24H,4-11,18H2,1-3H3.
What are the key properties of [[5-(dimethylamino)naphthalen-1-yl]sulfonylamino] undecanoate?
[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino] undecanoate has a molecular weight of 434.60 g/mol, XLogP of 5.17, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(dimethylamino)naphthalen-1-yl]sulfonylamino] undecanoate is sourced from PubChem (CID 57013065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).