5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide

C18H20N2O6S — CID 100578461

IUPAC5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)ccc1OC
InChIInChI=1S/C18H20N2O6S/c1-19-18(21)14-9-13(7-8-15(14)24-2)27(22,23)20-10-12-11-25-16-5-3-4-6-17(16)26-12/h3-9,12,20H,10-11H2,1-2H3,(H,19,21)/t12-/m1/s1
InChIKeyAITXGUGMGOHRGJ-GFCCVEGCSA-N
MW392.43 g/mol
LogP1.17
Rot. Bonds6

About 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide

5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide (PubChem CID 100578461) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide
PubChem CID100578461
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)ccc1OC
InChIInChI=1S/C18H20N2O6S/c1-19-18(21)14-9-13(7-8-15(14)24-2)27(22,23)20-10-12-11-25-16-5-3-4-6-17(16)26-12/h3-9,12,20H,10-11H2,1-2H3,(H,19,21)/t12-/m1/s1
InChIKeyAITXGUGMGOHRGJ-GFCCVEGCSA-N
XLogP1.17
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.17
H-Bond Donors ≤ 52
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
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
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethoxybenzenesulfonamide
CID 51169117
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 133250631
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 41152863
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 99645862
5-(benzylsulfamoyl)-2-methoxy-N-methylbenzamide
CID 6471587
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethylbenzenesulfonamide
CID 51182528
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 845157
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,4-trimethoxybenzamide
CID 3143895

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide?
The IUPAC name of 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide (CID 100578461) is 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide.
What is the SMILES notation for 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide?
The canonical SMILES for 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide is CNC(=O)c1cc(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)ccc1OC.
What is the InChIKey of 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide?
The InChIKey is AITXGUGMGOHRGJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-19-18(21)14-9-13(7-8-15(14)24-2)27(22,23)20-10-12-11-25-16-5-3-4-6-17(16)26-12/h3-9,12,20H,10-11H2,1-2H3,(H,19,21)/t12-/m1/s1.
What are the key properties of 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide?
5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide has a molecular weight of 392.43 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 100578461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).