3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C25H25ClN2O5S — CID 2454936

IUPAC3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCc1cc(C)cc(N(CCC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H25ClN2O5S/c1-17-13-18(2)15-21(14-17)28(34(30,31)22-6-3-19(26)4-7-22)10-9-25(29)27-20-5-8-23-24(16-20)33-12-11-32-23/h3-8,13-16H,9-12H2,1-2H3,(H,27,29)
InChIKeyVKCLIFQAYBFJQS-UHFFFAOYSA-N
MW501.00 g/mol
LogP4.95
Rot. Bonds7

About 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 2454936) has the molecular formula C25H25ClN2O5S and a molecular weight of 501.00 g/mol. Its IUPAC name is 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID2454936
Molecular FormulaC25H25ClN2O5S
Molecular Weight501.00 g/mol
Exact Mass500.12
IUPAC Name3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCc1cc(C)cc(N(CCC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H25ClN2O5S/c1-17-13-18(2)15-21(14-17)28(34(30,31)22-6-3-19(26)4-7-22)10-9-25(29)27-20-5-8-23-24(16-20)33-12-11-32-23/h3-8,13-16H,9-12H2,1-2H3,(H,27,29)
InChIKeyVKCLIFQAYBFJQS-UHFFFAOYSA-N
XLogP4.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.00
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 4789315
3-(N-acetyl-4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113127938
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2176046
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 1075732
3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2087123
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 6498959
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 5166921
N-(1,3-benzodioxol-5-yl)-3-(3-methyl-N-methylsulfonylanilino)propanamide
CID 113141853
N-(3-chloro-4-methylphenyl)-3-(N-(4-methylphenyl)sulfonylanilino)propanamide
CID 2521891
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 125064530
N-(3-chloro-4-methoxyphenyl)-3-(3,5-dimethyl-N-naphthalen-2-ylsulfonylanilino)propanamide
CID 2466260
3-[[2-(4-chlorophenyl)acetyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110370702

Frequently Asked Questions

What is the IUPAC name of 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 2454936) is 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is Cc1cc(C)cc(N(CCC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is VKCLIFQAYBFJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5S/c1-17-13-18(2)15-21(14-17)28(34(30,31)22-6-3-19(26)4-7-22)10-9-25(29)27-20-5-8-23-24(16-20)33-12-11-32-23/h3-8,13-16H,9-12H2,1-2H3,(H,27,29).
What are the key properties of 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 501.00 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(4-chlorophenyl)sulfonyl-3,5-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 2454936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).