3-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,5-dimethylphenyl)propanamide

C19H22N2O5S — CID 113146149

IUPAC3-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)CCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1
InChIInChI=1S/C19H22N2O5S/c1-13-4-5-14(2)16(10-13)20-19(22)8-9-21(27(3,23)24)15-6-7-17-18(11-15)26-12-25-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,22)
InChIKeyZLUWATLCTWVSOP-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.83
Rot. Bonds6

About 3-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,5-dimethylphenyl)propanamide

3-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,5-dimethylphenyl)propanamide (PubChem CID 113146149) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,5-dimethylphenyl)propanamide
PubChem CID113146149
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name3-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)CCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1
InChIInChI=1S/C19H22N2O5S/c1-13-4-5-14(2)16(10-13)20-19(22)8-9-21(27(3,23)24)15-6-7-17-18(11-15)26-12-25-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,22)
InChIKeyZLUWATLCTWVSOP-UHFFFAOYSA-N
XLogP2.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,5-dimethylphenyl)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-[4-(dimethylamino)-N-methylsulfonylanilino]-N-(2,5-dimethylphenyl)propanamide
CID 113145737
N-(1,3-benzodioxol-5-yl)-3-(3-methyl-N-methylsulfonylanilino)propanamide
CID 113141853
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 53287780
N-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 113147284
N-[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]ethyl]butanamide
CID 113071629
3-(2,6-difluoro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 113147158
N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide
CID 113141566
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide
CID 53287609
N-[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]ethyl]-2-methylbenzamide
CID 113071641
3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide
CID 113146189
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide
CID 53282333
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-cyclopropylbutanamide
CID 53282255

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,5-dimethylphenyl)propanamide?
The IUPAC name of 3-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,5-dimethylphenyl)propanamide (CID 113146149) is 3-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,5-dimethylphenyl)propanamide.
What is the SMILES notation for 3-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,5-dimethylphenyl)propanamide?
The canonical SMILES for 3-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,5-dimethylphenyl)propanamide is Cc1ccc(C)c(NC(=O)CCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c1.
What is the InChIKey of 3-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,5-dimethylphenyl)propanamide?
The InChIKey is ZLUWATLCTWVSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-13-4-5-14(2)16(10-13)20-19(22)8-9-21(27(3,23)24)15-6-7-17-18(11-15)26-12-25-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,22).
What are the key properties of 3-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,5-dimethylphenyl)propanamide?
3-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 390.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 113146149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).