2,2-dimethyl-5-[(4-pyrrolidin-1-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione

C17H20N2O6S — CID 17138422

IUPAC2,2-dimethyl-5-[(4-pyrrolidin-1-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(S(=O)(=O)N3CCCC3)cc2)C(=O)O1
InChIInChI=1S/C17H20N2O6S/c1-17(2)24-15(20)14(16(21)25-17)11-18-12-5-7-13(8-6-12)26(22,23)19-9-3-4-10-19/h5-8,11,18H,3-4,9-10H2,1-2H3
InChIKeyAQRDTHHRZKCQTM-UHFFFAOYSA-N
MW380.42 g/mol
LogP1.60
Rot. Bonds4

About 2,2-dimethyl-5-[(4-pyrrolidin-1-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(4-pyrrolidin-1-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 17138422) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(4-pyrrolidin-1-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(4-pyrrolidin-1-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
PubChem CID17138422
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name2,2-dimethyl-5-[(4-pyrrolidin-1-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(S(=O)(=O)N3CCCC3)cc2)C(=O)O1
InChIInChI=1S/C17H20N2O6S/c1-17(2)24-15(20)14(16(21)25-17)11-18-12-5-7-13(8-6-12)26(22,23)19-9-3-4-10-19/h5-8,11,18H,3-4,9-10H2,1-2H3
InChIKeyAQRDTHHRZKCQTM-UHFFFAOYSA-N
XLogP1.60
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(4-pyrrolidin-1-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(4-pyrrolidin-1-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione (CID 17138422) is 2,2-dimethyl-5-[(4-pyrrolidin-1-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(4-pyrrolidin-1-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(4-pyrrolidin-1-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(S(=O)(=O)N3CCCC3)cc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[(4-pyrrolidin-1-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is AQRDTHHRZKCQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-17(2)24-15(20)14(16(21)25-17)11-18-12-5-7-13(8-6-12)26(22,23)19-9-3-4-10-19/h5-8,11,18H,3-4,9-10H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[(4-pyrrolidin-1-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(4-pyrrolidin-1-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 380.42 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(4-pyrrolidin-1-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 17138422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).