2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C22H27N3O5S — CID 40985153

IUPAC2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H27N3O5S/c23-31(27,28)18-6-3-16(4-7-18)9-10-24-22(26)15-25-11-1-2-19(25)17-5-8-20-21(14-17)30-13-12-29-20/h3-8,14,19H,1-2,9-13,15H2,(H,24,26)(H2,23,27,28)/t19-/m1/s1
InChIKeyIPNGKNNXPXEUDT-LJQANCHMSA-N
MW445.54 g/mol
LogP1.60
Rot. Bonds7

About 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 40985153) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID40985153
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H27N3O5S/c23-31(27,28)18-6-3-16(4-7-18)9-10-24-22(26)15-25-11-1-2-19(25)17-5-8-20-21(14-17)30-13-12-29-20/h3-8,14,19H,1-2,9-13,15H2,(H,24,26)(H2,23,27,28)/t19-/m1/s1
InChIKeyIPNGKNNXPXEUDT-LJQANCHMSA-N
XLogP1.60
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 8007500
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 25363603
N-[2-(3-chlorophenyl)ethyl]-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 41193616
2-[(2R)-2-methylpiperidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2698032
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 40874100
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(propylcarbamoyl)acetamide
CID 9402588
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 51199623
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 146419289
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
(2S,3aR,7aS)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98337439
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 17436920
2-[(3S)-3-methylpiperidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2099648

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 40985153) is 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is NS(=O)(=O)c1ccc(CCNC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is IPNGKNNXPXEUDT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27N3O5S/c23-31(27,28)18-6-3-16(4-7-18)9-10-24-22(26)15-25-11-1-2-19(25)17-5-8-20-21(14-17)30-13-12-29-20/h3-8,14,19H,1-2,9-13,15H2,(H,24,26)(H2,23,27,28)/t19-/m1/s1.
What are the key properties of 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 445.54 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 40985153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).