2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

C16H22N2O5S — CID 29200680

IUPAC2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1
InChIInChI=1S/C16H22N2O5S/c1-12(19)11-23-16(20)14-10-13(24(21,22)17(2)3)6-7-15(14)18-8-4-5-9-18/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyVHJDPMICVKLQLX-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.28
Rot. Bonds6

About 2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (PubChem CID 29200680) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
PubChem CID29200680
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1
InChIInChI=1S/C16H22N2O5S/c1-12(19)11-23-16(20)14-10-13(24(21,22)17(2)3)6-7-15(14)18-8-4-5-9-18/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyVHJDPMICVKLQLX-UHFFFAOYSA-N
XLogP1.28
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of 2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (CID 29200680) is 2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for 2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for 2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is CC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1.
What is the InChIKey of 2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The InChIKey is VHJDPMICVKLQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-12(19)11-23-16(20)14-10-13(24(21,22)17(2)3)6-7-15(14)18-8-4-5-9-18/h6-7,10H,4-5,8-9,11H2,1-3H3.
What are the key properties of 2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate has a molecular weight of 354.43 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 29200680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).