N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide

C21H26N2O6S — CID 133250860

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C21H26N2O6S/c1-23(2)30(25,26)17-9-10-18(27-3)15(12-17)8-11-21(24)22-13-16-14-28-19-6-4-5-7-20(19)29-16/h4-7,9-10,12,16H,8,11,13-14H2,1-3H3,(H,22,24)
InChIKeyXXSBUEXGOWMWLZ-UHFFFAOYSA-N
MW434.51 g/mol
LogP1.83
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide (PubChem CID 133250860) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
PubChem CID133250860
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C21H26N2O6S/c1-23(2)30(25,26)17-9-10-18(27-3)15(12-17)8-11-21(24)22-13-16-14-28-19-6-4-5-7-20(19)29-16/h4-7,9-10,12,16H,8,11,13-14H2,1-3H3,(H,22,24)
InChIKeyXXSBUEXGOWMWLZ-UHFFFAOYSA-N
XLogP1.83
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 33250548
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
CID 42651635
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 125074020
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide
CID 24619743
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 133250337
N-[(3,4-dimethoxyphenyl)methyl]-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 100556358
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide
CID 41042274
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076701
N-[3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxopropyl]-2-methoxybenzamide
CID 38211739
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-methoxy-N-methylanilino)acetamide
CID 60505460
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 18171281
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 51166778

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide (CID 133250860) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide is COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCC1COc2ccccc2O1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide?
The InChIKey is XXSBUEXGOWMWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-23(2)30(25,26)17-9-10-18(27-3)15(12-17)8-11-21(24)22-13-16-14-28-19-6-4-5-7-20(19)29-16/h4-7,9-10,12,16H,8,11,13-14H2,1-3H3,(H,22,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide has a molecular weight of 434.51 g/mol, XLogP of 1.83, 8 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)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide is sourced from PubChem (CID 133250860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).