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

C14H20N2O5S — CID 53287608

IUPAC4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide
SMILESCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C14H20N2O5S/c1-15-14(17)4-3-7-16(22(2,18)19)11-5-6-12-13(10-11)21-9-8-20-12/h5-6,10H,3-4,7-9H2,1-2H3,(H,15,17)
InChIKeySQKALOJPSPPZDA-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.75
Rot. Bonds6

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide (PubChem CID 53287608) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide.

Molecular Properties

Compound Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide
PubChem CID53287608
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide
SMILESCNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C14H20N2O5S/c1-15-14(17)4-3-7-16(22(2,18)19)11-5-6-12-13(10-11)21-9-8-20-12/h5-6,10H,3-4,7-9H2,1-2H3,(H,15,17)
InChIKeySQKALOJPSPPZDA-UHFFFAOYSA-N
XLogP0.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.75
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]butanoic acid
CID 91671468
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide
CID 53287677
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2,3-dimethylphenyl)butanamide
CID 53287609
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)propyl]butanamide
CID 53287778
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-cyclopropylbutanamide
CID 53282255
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide
CID 100754020
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-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53288075
3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide
CID 113146189
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]-N-[(2R)-4-methyl-4-phenylpentan-2-yl]butanamide
CID 100524193
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
CID 100593463

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide?
The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide (CID 53287608) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide.
What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide?
The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide is CNC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.
What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide?
The InChIKey is SQKALOJPSPPZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-15-14(17)4-3-7-16(22(2,18)19)11-5-6-12-13(10-11)21-9-8-20-12/h5-6,10H,3-4,7-9H2,1-2H3,(H,15,17).
What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide?
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide has a molecular weight of 328.39 g/mol, XLogP of 0.75, 6 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-methylbutanamide is sourced from PubChem (CID 53287608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).