[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

C20H26N2O6S — CID 3462370

IUPAC[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)cc1
InChIInChI=1S/C20H26N2O6S/c1-22(2)29(26,27)17-8-6-16(7-9-17)21-18(23)12-28-20(25)15-10-13-4-3-5-14(11-15)19(13)24/h6-9,13-15H,3-5,10-12H2,1-2H3,(H,21,23)
InChIKeyZXNVVZDHDDSQQC-UHFFFAOYSA-N
MW422.50 g/mol
LogP1.81
Rot. Bonds6

About [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 3462370) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID3462370
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)cc1
InChIInChI=1S/C20H26N2O6S/c1-22(2)29(26,27)17-8-6-16(7-9-17)21-18(23)12-28-20(25)15-10-13-4-3-5-14(11-15)19(13)24/h6-9,13-15H,3-5,10-12H2,1-2H3,(H,21,23)
InChIKeyZXNVVZDHDDSQQC-UHFFFAOYSA-N
XLogP1.81
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 3462370) is [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)cc1.
What is the InChIKey of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is ZXNVVZDHDDSQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-22(2)29(26,27)17-8-6-16(7-9-17)21-18(23)12-28-20(25)15-10-13-4-3-5-14(11-15)19(13)24/h6-9,13-15H,3-5,10-12H2,1-2H3,(H,21,23).
What are the key properties of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 422.50 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 3462370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).