N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C20H22N2O5S — CID 16919846

IUPACN-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C1CC(CNS(=O)(=O)c2ccc3c(c2)OCCO3)CN1Cc1ccccc1
InChIInChI=1S/C20H22N2O5S/c23-20-10-16(14-22(20)13-15-4-2-1-3-5-15)12-21-28(24,25)17-6-7-18-19(11-17)27-9-8-26-18/h1-7,11,16,21H,8-10,12-14H2
InChIKeyJCNGUWWPMXDTNZ-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.78
Rot. Bonds6

About N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 16919846) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID16919846
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC NameN-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C1CC(CNS(=O)(=O)c2ccc3c(c2)OCCO3)CN1Cc1ccccc1
InChIInChI=1S/C20H22N2O5S/c23-20-10-16(14-22(20)13-15-4-2-1-3-5-15)12-21-28(24,25)17-6-7-18-19(11-17)27-9-8-26-18/h1-7,11,16,21H,8-10,12-14H2
InChIKeyJCNGUWWPMXDTNZ-UHFFFAOYSA-N
XLogP1.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110413537
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]propane-1-sulfonamide
CID 16919832
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]thiophene-2-sulfonamide
CID 16919844
4-chloro-N-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40912617
N-(oxolan-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47203478
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]naphthalene-2-sulfonamide
CID 40912417
N-[[4-(dimethylamino)cyclohexyl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 164695255
N-[(1-propan-2-ylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16887535
1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 42906906
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 100751526
N-[4-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylsulfamoyl]phenyl]acetamide
CID 16919881
N-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 157267922

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 16919846) is N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=C1CC(CNS(=O)(=O)c2ccc3c(c2)OCCO3)CN1Cc1ccccc1.
What is the InChIKey of N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is JCNGUWWPMXDTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c23-20-10-16(14-22(20)13-15-4-2-1-3-5-15)12-21-28(24,25)17-6-7-18-19(11-17)27-9-8-26-18/h1-7,11,16,21H,8-10,12-14H2.
What are the key properties of N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 402.47 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 16919846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).