N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C16H15NO6S — CID 110758954

IUPACN-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)Nc1ccc3c(c1)OCO3)OCCO2
InChIInChI=1S/C16H15NO6S/c1-10-6-13-15(21-5-4-20-13)8-16(10)24(18,19)17-11-2-3-12-14(7-11)23-9-22-12/h2-3,6-8,17H,4-5,9H2,1H3
InChIKeyVTFKLSUFHCOXQX-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.30
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 110758954) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID110758954
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)Nc1ccc3c(c1)OCO3)OCCO2
InChIInChI=1S/C16H15NO6S/c1-10-6-13-15(21-5-4-20-13)8-16(10)24(18,19)17-11-2-3-12-14(7-11)23-9-22-12/h2-3,6-8,17H,4-5,9H2,1H3
InChIKeyVTFKLSUFHCOXQX-UHFFFAOYSA-N
XLogP2.30
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.30
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

N-(3-fluorophenyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758953
N-(4-methoxyphenyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758941
3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid
CID 8822258
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
7-methyl-N-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758925
N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 2788662
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 3586341
N-(2-ethylphenyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758931
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[3-(3-methylphenyl)-2-oxopropyl]benzenesulfonamide
CID 160632054
N-(1,3-benzodioxol-5-yl)-2,4-dichlorobenzenesulfonamide
CID 3716276
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-benzodioxole-5-sulfonamide
CID 110778061
N-(1,3-benzodioxol-5-yl)-2-methyl-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20996033

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 110758954) is N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1cc2c(cc1S(=O)(=O)Nc1ccc3c(c1)OCO3)OCCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is VTFKLSUFHCOXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-10-6-13-15(21-5-4-20-13)8-16(10)24(18,19)17-11-2-3-12-14(7-11)23-9-22-12/h2-3,6-8,17H,4-5,9H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 349.36 g/mol, XLogP of 2.30, 3 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)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 110758954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).