N-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide

C17H16N2O4S — CID 110782363

IUPACN-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide
SMILESCc1[nH]c2ccccc2c1CNS(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O4S/c1-11-14(13-4-2-3-5-15(13)19-11)9-18-24(20,21)12-6-7-16-17(8-12)23-10-22-16/h2-8,18-19H,9-10H2,1H3
InChIKeyMGWZEGCSZCCRMJ-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.68
Rot. Bonds4

About N-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide

N-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 110782363) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is N-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID110782363
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC NameN-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide
SMILESCc1[nH]c2ccccc2c1CNS(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O4S/c1-11-14(13-4-2-3-5-15(13)19-11)9-18-24(20,21)12-6-7-16-17(8-12)23-10-22-16/h2-8,18-19H,9-10H2,1H3
InChIKeyMGWZEGCSZCCRMJ-UHFFFAOYSA-N
XLogP2.68
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-oxo-1H-quinolin-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110324331
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110731011
N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110415763
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544
2-(1,3-benzodioxol-5-ylsulfonylamino)-N-[(2-methylphenyl)methyl]acetamide
CID 112992128
N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 9302037
N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110400819
3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole
CID 113087351
N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 39439652
N-(1,3-benzodioxol-5-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 25048579
N-[2-[methyl(phenyl)sulfamoyl]ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110287737
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3-benzodioxole-5-sulfonamide;hydrochloride
CID 120721486

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide (CID 110782363) is N-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide is Cc1[nH]c2ccccc2c1CNS(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is MGWZEGCSZCCRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-11-14(13-4-2-3-5-15(13)19-11)9-18-24(20,21)12-6-7-16-17(8-12)23-10-22-16/h2-8,18-19H,9-10H2,1H3.
What are the key properties of N-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide?
N-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 344.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1H-indol-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 110782363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).