3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C24H24N2O5S — CID 4789315

IUPAC3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCc1ccc(N(CCC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H24N2O5S/c1-18-7-10-20(11-8-18)26(32(28,29)21-5-3-2-4-6-21)14-13-24(27)25-19-9-12-22-23(17-19)31-16-15-30-22/h2-12,17H,13-16H2,1H3,(H,25,27)
InChIKeyQOWYIOHFYXRBGW-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.99
Rot. Bonds7

About 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 4789315) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID4789315
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCc1ccc(N(CCC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H24N2O5S/c1-18-7-10-20(11-8-18)26(32(28,29)21-5-3-2-4-6-21)14-13-24(27)25-19-9-12-22-23(17-19)31-16-15-30-22/h2-12,17H,13-16H2,1H3,(H,25,27)
InChIKeyQOWYIOHFYXRBGW-UHFFFAOYSA-N
XLogP3.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2454936
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 1075732
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2176046
N-(3-chloro-4-methylphenyl)-3-(N-(4-methylphenyl)sulfonylanilino)propanamide
CID 2521891
N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide
CID 113141566
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 5166921
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126033961
2-[benzenesulfonyl(pyridin-4-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 17463450
3-(benzenesulfonamido)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17225952
N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1000004
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 24605167
3-[benzyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113138727

Frequently Asked Questions

What is the IUPAC name of 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 4789315) is 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is Cc1ccc(N(CCC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is QOWYIOHFYXRBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-18-7-10-20(11-8-18)26(32(28,29)21-5-3-2-4-6-21)14-13-24(27)25-19-9-12-22-23(17-19)31-16-15-30-22/h2-12,17H,13-16H2,1H3,(H,25,27).
What are the key properties of 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 452.53 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 4789315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).