N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C20H22N2O6S — CID 133250631

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2COc3ccccc3O2)cc1N1CCCC1=O
InChIInChI=1S/C20H22N2O6S/c1-26-17-9-8-15(11-16(17)22-10-4-7-20(22)23)29(24,25)21-12-14-13-27-18-5-2-3-6-19(18)28-14/h2-3,5-6,8-9,11,14,21H,4,7,10,12-13H2,1H3
InChIKeyMVROQIXQHSJXRK-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.94
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 133250631) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID133250631
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2COc3ccccc3O2)cc1N1CCCC1=O
InChIInChI=1S/C20H22N2O6S/c1-26-17-9-8-15(11-16(17)22-10-4-7-20(22)23)29(24,25)21-12-14-13-27-18-5-2-3-6-19(18)28-14/h2-3,5-6,8-9,11,14,21H,4,7,10,12-13H2,1H3
InChIKeyMVROQIXQHSJXRK-UHFFFAOYSA-N
XLogP1.94
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 32940565
3-(azepane-1-carbonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 100577143
5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide
CID 100578461
N-[(2-chlorophenyl)methyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 53284127
4-methoxy-N-(3-methoxypropyl)-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 30393955
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethoxybenzenesulfonamide
CID 51169117
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 99645862
4-methoxy-3-(2-oxopyrrolidin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 46767386
4-methoxy-N,N-dimethyl-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 38015477
methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate
CID 133250840
methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate
CID 31758735
4-methoxy-N-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 53284103

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 133250631) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCC2COc3ccccc3O2)cc1N1CCCC1=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is MVROQIXQHSJXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-26-17-9-8-15(11-16(17)22-10-4-7-20(22)23)29(24,25)21-12-14-13-27-18-5-2-3-6-19(18)28-14/h2-3,5-6,8-9,11,14,21H,4,7,10,12-13H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 418.47 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 133250631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).