2-[6-(dimethylsulfamoyl)-1,3-benzodioxol-5-yl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide

C24H31N3O5S — CID 10005080

IUPAC2-[6-(dimethylsulfamoyl)-1,3-benzodioxol-5-yl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
SMILESCN(C(=O)Cc1cc2c(cc1S(=O)(=O)N(C)C)OCO2)[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C24H31N3O5S/c1-25(2)33(29,30)23-15-22-21(31-17-32-22)13-19(23)14-24(28)26(3)20(16-27-11-7-8-12-27)18-9-5-4-6-10-18/h4-6,9-10,13,15,20H,7-8,11-12,14,16-17H2,1-3H3/t20-/m1/s1
InChIKeyPUAPBDKIOINQTP-HXUWFJFHSA-N
MW473.60 g/mol
LogP2.50
Rot. Bonds8

About 2-[6-(dimethylsulfamoyl)-1,3-benzodioxol-5-yl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide

2-[6-(dimethylsulfamoyl)-1,3-benzodioxol-5-yl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 10005080) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[6-(dimethylsulfamoyl)-1,3-benzodioxol-5-yl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-[6-(dimethylsulfamoyl)-1,3-benzodioxol-5-yl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID10005080
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name2-[6-(dimethylsulfamoyl)-1,3-benzodioxol-5-yl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
SMILESCN(C(=O)Cc1cc2c(cc1S(=O)(=O)N(C)C)OCO2)[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C24H31N3O5S/c1-25(2)33(29,30)23-15-22-21(31-17-32-22)13-19(23)14-24(28)26(3)20(16-27-11-7-8-12-27)18-9-5-4-6-10-18/h4-6,9-10,13,15,20H,7-8,11-12,14,16-17H2,1-3H3/t20-/m1/s1
InChIKeyPUAPBDKIOINQTP-HXUWFJFHSA-N
XLogP2.50
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(dimethylsulfamoyl)-1,3-benzodioxol-5-yl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide?
The IUPAC name of 2-[6-(dimethylsulfamoyl)-1,3-benzodioxol-5-yl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide (CID 10005080) is 2-[6-(dimethylsulfamoyl)-1,3-benzodioxol-5-yl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide.
What is the SMILES notation for 2-[6-(dimethylsulfamoyl)-1,3-benzodioxol-5-yl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide?
The canonical SMILES for 2-[6-(dimethylsulfamoyl)-1,3-benzodioxol-5-yl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide is CN(C(=O)Cc1cc2c(cc1S(=O)(=O)N(C)C)OCO2)[C@H](CN1CCCC1)c1ccccc1.
What is the InChIKey of 2-[6-(dimethylsulfamoyl)-1,3-benzodioxol-5-yl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is PUAPBDKIOINQTP-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-25(2)33(29,30)23-15-22-21(31-17-32-22)13-19(23)14-24(28)26(3)20(16-27-11-7-8-12-27)18-9-5-4-6-10-18/h4-6,9-10,13,15,20H,7-8,11-12,14,16-17H2,1-3H3/t20-/m1/s1.
What are the key properties of 2-[6-(dimethylsulfamoyl)-1,3-benzodioxol-5-yl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide?
2-[6-(dimethylsulfamoyl)-1,3-benzodioxol-5-yl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 473.60 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dimethylsulfamoyl)-1,3-benzodioxol-5-yl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 10005080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).