dimethyl 1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C23H24N2O7S — CID 101478888

IUPACdimethyl 1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)C=CC1O2
InChIInChI=1S/C23H24N2O7S/c1-25(2)16-9-5-8-15-14(16)7-6-10-18(15)33(28,29)24-13-23-12-11-17(32-23)19(21(26)30-3)20(23)22(27)31-4/h5-12,17,24H,13H2,1-4H3
InChIKeyKEDCEQWPKXNVKL-UHFFFAOYSA-N
MW472.52 g/mol
LogP1.53
Rot. Bonds7

About dimethyl 1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 101478888) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is dimethyl 1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID101478888
Molecular FormulaC23H24N2O7S
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC Namedimethyl 1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)C=CC1O2
InChIInChI=1S/C23H24N2O7S/c1-25(2)16-9-5-8-15-14(16)7-6-10-18(15)33(28,29)24-13-23-12-11-17(32-23)19(21(26)30-3)20(23)22(27)31-4/h5-12,17,24H,13H2,1-4H3
InChIKeyKEDCEQWPKXNVKL-UHFFFAOYSA-N
XLogP1.53
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 101478888) is dimethyl 1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)C=CC1O2.
What is the InChIKey of dimethyl 1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is KEDCEQWPKXNVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-25(2)16-9-5-8-15-14(16)7-6-10-18(15)33(28,29)24-13-23-12-11-17(32-23)19(21(26)30-3)20(23)22(27)31-4/h5-12,17,24H,13H2,1-4H3.
What are the key properties of dimethyl 1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 472.52 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 101478888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).