[1-(benzenesulfonamido)-2-methyl-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxylate

C20H28N2O6S — CID 135158441

IUPAC[1-(benzenesulfonamido)-2-methyl-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxylate
SMILESCC(C)(C)C(=O)N1CCC(C(=O)OC(C)(C)C(=O)NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H28N2O6S/c1-19(2,3)18(25)22-12-11-14(13-22)16(23)28-20(4,5)17(24)21-29(26,27)15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3,(H,21,24)
InChIKeyFNDLDJFBMQXCDJ-UHFFFAOYSA-N
MW424.52 g/mol
LogP1.71
Rot. Bonds5

About [1-(benzenesulfonamido)-2-methyl-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxylate

[1-(benzenesulfonamido)-2-methyl-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxylate (PubChem CID 135158441) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is [1-(benzenesulfonamido)-2-methyl-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[1-(benzenesulfonamido)-2-methyl-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxylate
PubChem CID135158441
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name[1-(benzenesulfonamido)-2-methyl-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxylate
SMILESCC(C)(C)C(=O)N1CCC(C(=O)OC(C)(C)C(=O)NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H28N2O6S/c1-19(2,3)18(25)22-12-11-14(13-22)16(23)28-20(4,5)17(24)21-29(26,27)15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3,(H,21,24)
InChIKeyFNDLDJFBMQXCDJ-UHFFFAOYSA-N
XLogP1.71
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonamido)-2-methyl-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxylate?
The IUPAC name of [1-(benzenesulfonamido)-2-methyl-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxylate (CID 135158441) is [1-(benzenesulfonamido)-2-methyl-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [1-(benzenesulfonamido)-2-methyl-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [1-(benzenesulfonamido)-2-methyl-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxylate is CC(C)(C)C(=O)N1CCC(C(=O)OC(C)(C)C(=O)NS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [1-(benzenesulfonamido)-2-methyl-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxylate?
The InChIKey is FNDLDJFBMQXCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-19(2,3)18(25)22-12-11-14(13-22)16(23)28-20(4,5)17(24)21-29(26,27)15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3,(H,21,24).
What are the key properties of [1-(benzenesulfonamido)-2-methyl-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxylate?
[1-(benzenesulfonamido)-2-methyl-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonamido)-2-methyl-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 135158441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).