[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C20H26N4O7S — CID 4022475

IUPAC[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCc1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H26N4O7S/c1-13-6-7-14(10-15(13)32(29,30)23(2)3)21-16(25)12-31-17(26)11-24-18(27)20(22-19(24)28)8-4-5-9-20/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H,21,25)(H,22,28)
InChIKeyNAFUKUCUDHZSLJ-UHFFFAOYSA-N
MW466.52 g/mol
LogP0.59
Rot. Bonds7

About [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 4022475) has the molecular formula C20H26N4O7S and a molecular weight of 466.52 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID4022475
Molecular FormulaC20H26N4O7S
Molecular Weight466.52 g/mol
Exact Mass466.15
IUPAC Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCc1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H26N4O7S/c1-13-6-7-14(10-15(13)32(29,30)23(2)3)21-16(25)12-31-17(26)11-24-18(27)20(22-19(24)28)8-4-5-9-20/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H,21,25)(H,22,28)
InChIKeyNAFUKUCUDHZSLJ-UHFFFAOYSA-N
XLogP0.59
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 4022475) is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is Cc1ccc(NC(=O)COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1S(=O)(=O)N(C)C.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is NAFUKUCUDHZSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O7S/c1-13-6-7-14(10-15(13)32(29,30)23(2)3)21-16(25)12-31-17(26)11-24-18(27)20(22-19(24)28)8-4-5-9-20/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H,21,25)(H,22,28).
What are the key properties of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 466.52 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 4022475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).