N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide

C16H23NO5S — CID 94027726

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide
SMILESCC(C)CS(=O)(=O)CC(=O)N(C)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H23NO5S/c1-12(2)10-23(19,20)11-16(18)17(3)8-13-9-21-14-6-4-5-7-15(14)22-13/h4-7,12-13H,8-11H2,1-3H3/t13-/m1/s1
InChIKeySPFCODFYFHRMBC-CYBMUJFWSA-N
MW341.43 g/mol
LogP1.36
Rot. Bonds6

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide (PubChem CID 94027726) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide
PubChem CID94027726
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide
SMILESCC(C)CS(=O)(=O)CC(=O)N(C)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H23NO5S/c1-12(2)10-23(19,20)11-16(18)17(3)8-13-9-21-14-6-4-5-7-15(14)22-13/h4-7,12-13H,8-11H2,1-3H3/t13-/m1/s1
InChIKeySPFCODFYFHRMBC-CYBMUJFWSA-N
XLogP1.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide 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

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-methylsulfonylpropanamide
CID 51080559
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 94081997
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 61259944
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2-dimethylpropanamide
CID 62727367
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 64679217
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]propanoic acid
CID 61455060
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propan-2-ylacetamide
CID 66568540
2-amino-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-ylacetamide
CID 96555110
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid
CID 43362091
4-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxy-N-methylbutanamide;hydrochloride
CID 120586924
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]acetic acid
CID 60839498
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 55684847

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide (CID 94027726) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide is CC(C)CS(=O)(=O)CC(=O)N(C)C[C@@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide?
The InChIKey is SPFCODFYFHRMBC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-12(2)10-23(19,20)11-16(18)17(3)8-13-9-21-14-6-4-5-7-15(14)22-13/h4-7,12-13H,8-11H2,1-3H3/t13-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide has a molecular weight of 341.43 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide is sourced from PubChem (CID 94027726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).