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

C21H26N2O5S — CID 53287609

IUPAC4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide
SMILESCc1cccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1C
InChIInChI=1S/C21H26N2O5S/c1-15-6-4-7-18(16(15)2)22-21(24)8-5-11-23(29(3,25)26)17-9-10-19-20(14-17)28-13-12-27-19/h4,6-7,9-10,14H,5,8,11-13H2,1-3H3,(H,22,24)
InChIKeyALPVAXOQLAOIFE-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.26
Rot. Bonds7

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide (PubChem CID 53287609) 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-(2,3-dimethylphenyl)butanamide.

Molecular Properties

Compound Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide
PubChem CID53287609
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide
SMILESCc1cccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1C
InChIInChI=1S/C21H26N2O5S/c1-15-6-4-7-18(16(15)2)22-21(24)8-5-11-23(29(3,25)26)17-9-10-19-20(14-17)28-13-12-27-19/h4,6-7,9-10,14H,5,8,11-13H2,1-3H3,(H,22,24)
InChIKeyALPVAXOQLAOIFE-UHFFFAOYSA-N
XLogP3.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide
CID 100551498
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide
CID 53287608
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 6498959
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoic acid
CID 91671468
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide
CID 53287677
3-(3-acetyl-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide
CID 113145356
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)propyl]butanamide
CID 53287778
N-(2,3-dimethylphenyl)-3-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 113144630
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide
CID 53280848
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
CID 100593463
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53287843
ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate
CID 100665397

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide?
The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide (CID 53287609) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide.
What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide?
The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide is Cc1cccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1C.
What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide?
The InChIKey is ALPVAXOQLAOIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15-6-4-7-18(16(15)2)22-21(24)8-5-11-23(29(3,25)26)17-9-10-19-20(14-17)28-13-12-27-19/h4,6-7,9-10,14H,5,8,11-13H2,1-3H3,(H,22,24).
What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide?
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide has a molecular weight of 418.52 g/mol, XLogP of 3.26, 7 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-(2,3-dimethylphenyl)butanamide is sourced from PubChem (CID 53287609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).