diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate

C19H24N2O6S — CID 3860107

IUPACdiethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
SMILESCCOC(=O)C(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)OCC
InChIInChI=1S/C19H24N2O6S/c1-5-26-18(22)17(19(23)27-6-2)20-28(24,25)16-12-8-9-13-14(16)10-7-11-15(13)21(3)4/h7-12,17,20H,5-6H2,1-4H3
InChIKeyWPJUZWNEIFOJJP-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.68
Rot. Bonds8

About diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate

diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate (PubChem CID 3860107) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
PubChem CID3860107
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Namediethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
SMILESCCOC(=O)C(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)OCC
InChIInChI=1S/C19H24N2O6S/c1-5-26-18(22)17(19(23)27-6-2)20-28(24,25)16-12-8-9-13-14(16)10-7-11-15(13)21(3)4/h7-12,17,20H,5-6H2,1-4H3
InChIKeyWPJUZWNEIFOJJP-UHFFFAOYSA-N
XLogP1.68
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 25041921
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644
methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate
CID 142152400
tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3744506
methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate
CID 100613997
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxy-3,3-ditritiopropanoic acid
CID 10759723
ethyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 14290422
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino](114C)propanoic acid
CID 10829820
methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate
CID 3720343
propan-2-yl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate
CID 3852604
5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide
CID 54562643
[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino] undecanoate
CID 57013065

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate?
The IUPAC name of diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate (CID 3860107) is diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate.
What is the SMILES notation for diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate?
The canonical SMILES for diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate is CCOC(=O)C(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate?
The InChIKey is WPJUZWNEIFOJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-5-26-18(22)17(19(23)27-6-2)20-28(24,25)16-12-8-9-13-14(16)10-7-11-15(13)21(3)4/h7-12,17,20H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate?
diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate has a molecular weight of 408.48 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate is sourced from PubChem (CID 3860107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).