2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

C25H31N3O5S — CID 41080753

IUPAC2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C25H31N3O5S/c29-25(26-20-6-4-7-21(17-20)34(30,31)28-12-2-1-3-13-28)18-27-11-5-8-22(27)19-9-10-23-24(16-19)33-15-14-32-23/h4,6-7,9-10,16-17,22H,1-3,5,8,11-15,18H2,(H,26,29)/t22-/m0/s1
InChIKeyIYUMJKGGPAPRMC-QFIPXVFZSA-N
MW485.61 g/mol
LogP3.41
Rot. Bonds6

About 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 41080753) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID41080753
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C25H31N3O5S/c29-25(26-20-6-4-7-21(17-20)34(30,31)28-12-2-1-3-13-28)18-27-11-5-8-22(27)19-9-10-23-24(16-19)33-15-14-32-23/h4,6-7,9-10,16-17,22H,1-3,5,8,11-15,18H2,(H,26,29)/t22-/m0/s1
InChIKeyIYUMJKGGPAPRMC-QFIPXVFZSA-N
XLogP3.41
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 46614612
2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 55530071
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9445401
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
N-(3-cyanophenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 51172231
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 8007500
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 11931048
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 17495586
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 9452143
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 26252535

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (CID 41080753) is 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is IYUMJKGGPAPRMC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31N3O5S/c29-25(26-20-6-4-7-21(17-20)34(30,31)28-12-2-1-3-13-28)18-27-11-5-8-22(27)19-9-10-23-24(16-19)33-15-14-32-23/h4,6-7,9-10,16-17,22H,1-3,5,8,11-15,18H2,(H,26,29)/t22-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 485.61 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 41080753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).