N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide

C15H15NO6S — CID 768991

IUPACN-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C15H15NO6S/c1-19-12-6-4-11(8-14(12)20-2)23(17,18)16-10-3-5-13-15(7-10)22-9-21-13/h3-8,16H,9H2,1-2H3
InChIKeyYKLUPRIGJNZJII-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.23
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide

N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide (PubChem CID 768991) has the molecular formula C15H15NO6S and a molecular weight of 337.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide
PubChem CID768991
Molecular FormulaC15H15NO6S
Molecular Weight337.35 g/mol
Exact Mass337.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C15H15NO6S/c1-19-12-6-4-11(8-14(12)20-2)23(17,18)16-10-3-5-13-15(7-10)22-9-21-13/h3-8,16H,9H2,1-2H3
InChIKeyYKLUPRIGJNZJII-UHFFFAOYSA-N
XLogP2.23
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_C(5)', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate
CID 6980392
1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea
CID 17267012
N-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110776444
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(1,3-benzodioxol-5-yl)-3-chloro-4-ethoxybenzenesulfonamide
CID 6491906
N-(1,3-benzodioxol-5-yl)-3-bromo-4-chlorobenzenesulfonamide
CID 106610854
N-(1,3-benzodioxol-5-yl)-2,4-dimethoxybenzenesulfonamide
CID 22774071
N-(1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 718546
N-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 4827704
N-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 110757773
N-(1,3-benzodioxol-5-yl)-4-ethoxybenzenesulfonamide
CID 975650
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538526

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide (CID 768991) is N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide?
The InChIKey is YKLUPRIGJNZJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6S/c1-19-12-6-4-11(8-14(12)20-2)23(17,18)16-10-3-5-13-15(7-10)22-9-21-13/h3-8,16H,9H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide has a molecular weight of 337.35 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 768991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).