N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide

C17H19NO6S — CID 32940565

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H]2COc3ccccc3O2)cc1OC
InChIInChI=1S/C17H19NO6S/c1-21-14-8-7-13(9-17(14)22-2)25(19,20)18-10-12-11-23-15-5-3-4-6-16(15)24-12/h3-9,12,18H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyAYBGNOZHZNOCTN-LBPRGKRZSA-N
MW365.41 g/mol
LogP1.82
Rot. Bonds6

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 32940565) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID32940565
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H]2COc3ccccc3O2)cc1OC
InChIInChI=1S/C17H19NO6S/c1-21-14-8-7-13(9-17(14)22-2)25(19,20)18-10-12-11-23-15-5-3-4-6-16(15)24-12/h3-9,12,18H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyAYBGNOZHZNOCTN-LBPRGKRZSA-N
XLogP1.82
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide
CID 100578461
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
3-(azepane-1-carbonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 100577143
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 99645862
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)-4-ethylbenzenesulfonamide
CID 51182528
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 100583918
N-[[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 23284834
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 6976625
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 125074020

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide (CID 32940565) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@H]2COc3ccccc3O2)cc1OC.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is AYBGNOZHZNOCTN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-21-14-8-7-13(9-17(14)22-2)25(19,20)18-10-12-11-23-15-5-3-4-6-16(15)24-12/h3-9,12,18H,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 365.41 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 32940565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).