1-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide

C22H23N3O7S — CID 43060173

IUPAC1-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H23N3O7S/c26-18-5-4-16(33(29,30)24-7-1-2-8-24)11-17(18)23-22(28)14-9-21(27)25(12-14)15-3-6-19-20(10-15)32-13-31-19/h3-6,10-11,14,26H,1-2,7-9,12-13H2,(H,23,28)
InChIKeyPSOILQZUPNOCCQ-UHFFFAOYSA-N
MW473.51 g/mol
LogP1.90
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 43060173) has the molecular formula C22H23N3O7S and a molecular weight of 473.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID43060173
Molecular FormulaC22H23N3O7S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H23N3O7S/c26-18-5-4-16(33(29,30)24-7-1-2-8-24)11-17(18)23-22(28)14-9-21(27)25(12-14)15-3-6-19-20(10-15)32-13-31-19/h3-6,10-11,14,26H,1-2,7-9,12-13H2,(H,23,28)
InChIKeyPSOILQZUPNOCCQ-UHFFFAOYSA-N
XLogP1.90
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 41236330
1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43060382
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 26919598
1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55581237
1-(1,3-benzodioxol-5-yl)-N-[2-(difluoromethylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55632825
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 55581670
(3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(4-oxo-1H-pyridin-3-yl)pyrrolidine-3-carboxamide
CID 51940912
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide
CID 108791355
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
1-(3-chlorophenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46585961
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791215

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 43060173) is 1-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide is O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PSOILQZUPNOCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7S/c26-18-5-4-16(33(29,30)24-7-1-2-8-24)11-17(18)23-22(28)14-9-21(27)25(12-14)15-3-6-19-20(10-15)32-13-31-19/h3-6,10-11,14,26H,1-2,7-9,12-13H2,(H,23,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 473.51 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 43060173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).