4-methyl-N-[7-(5-methylfuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzenesulfonamide

C21H19NO6S — CID 7148140

IUPAC4-methyl-N-[7-(5-methylfuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(cc2C(=O)c2ccc(C)o2)OCCO3)cc1
InChIInChI=1S/C21H19NO6S/c1-13-3-6-15(7-4-13)29(24,25)22-17-12-20-19(26-9-10-27-20)11-16(17)21(23)18-8-5-14(2)28-18/h3-8,11-12,22H,9-10H2,1-2H3
InChIKeyWGGBZCOOSYXGSB-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.70
Rot. Bonds5

About 4-methyl-N-[7-(5-methylfuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzenesulfonamide

4-methyl-N-[7-(5-methylfuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzenesulfonamide (PubChem CID 7148140) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-methyl-N-[7-(5-methylfuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[7-(5-methylfuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzenesulfonamide
PubChem CID7148140
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name4-methyl-N-[7-(5-methylfuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(cc2C(=O)c2ccc(C)o2)OCCO3)cc1
InChIInChI=1S/C21H19NO6S/c1-13-3-6-15(7-4-13)29(24,25)22-17-12-20-19(26-9-10-27-20)11-16(17)21(23)18-8-5-14(2)28-18/h3-8,11-12,22H,9-10H2,1-2H3
InChIKeyWGGBZCOOSYXGSB-UHFFFAOYSA-N
XLogP3.70
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

N-[4,5-dimethoxy-2-(5-methylfuran-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 7148143
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxin-7-yl]benzenesulfonamide
CID 70139059
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylfuran-2-yl)methanone
CID 43463545
4-fluoro-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 110778052
6-[(3,4-difluorophenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 17456779
N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 169373081
4-methyl-N-[4-methyl-2-(4-methylbenzoyl)phenyl]benzenesulfonamide
CID 13139068
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide
CID 1448349
N-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 167929542
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 133165202
4-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)benzenesulfonamide
CID 169371408
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide
CID 3583124

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[7-(5-methylfuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[7-(5-methylfuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzenesulfonamide (CID 7148140) is 4-methyl-N-[7-(5-methylfuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[7-(5-methylfuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[7-(5-methylfuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc3c(cc2C(=O)c2ccc(C)o2)OCCO3)cc1.
What is the InChIKey of 4-methyl-N-[7-(5-methylfuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzenesulfonamide?
The InChIKey is WGGBZCOOSYXGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-13-3-6-15(7-4-13)29(24,25)22-17-12-20-19(26-9-10-27-20)11-16(17)21(23)18-8-5-14(2)28-18/h3-8,11-12,22H,9-10H2,1-2H3.
What are the key properties of 4-methyl-N-[7-(5-methylfuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzenesulfonamide?
4-methyl-N-[7-(5-methylfuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzenesulfonamide has a molecular weight of 413.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[7-(5-methylfuran-2-carbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzenesulfonamide is sourced from PubChem (CID 7148140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).