4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide

C21H26N2O5S — CID 53287677

IUPAC4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C21H26N2O5S/c1-16-5-7-17(8-6-16)15-22-21(24)4-3-11-23(29(2,25)26)18-9-10-19-20(14-18)28-13-12-27-19/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,22,24)
InChIKeyWINCEAFPISZYKH-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.63
Rot. Bonds8

About 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide

4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 53287677) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide
PubChem CID53287677
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C21H26N2O5S/c1-16-5-7-17(8-6-16)15-22-21(24)4-3-11-23(29(2,25)26)18-9-10-19-20(14-18)28-13-12-27-19/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,22,24)
InChIKeyWINCEAFPISZYKH-UHFFFAOYSA-N
XLogP2.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53288075
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide
CID 53287608
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53287843
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)propyl]butanamide
CID 53287778
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide
CID 100754020
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoic acid
CID 91671468
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125064049
N-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 53288361
2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132684855
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide
CID 53282296
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide
CID 53287609
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide
CID 132737334

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide (CID 53287677) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is WINCEAFPISZYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-16-5-7-17(8-6-16)15-22-21(24)4-3-11-23(29(2,25)26)18-9-10-19-20(14-18)28-13-12-27-19/h5-10,14H,3-4,11-13,15H2,1-2H3,(H,22,24).
What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide?
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 418.52 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 53287677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).