N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide

C21H23NO4S — CID 71895364

IUPACN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
SMILESCC1(C)Oc2ccc(NC(=O)c3ccccc3SCC3CCCO3)cc2O1
InChIInChI=1S/C21H23NO4S/c1-21(2)25-17-10-9-14(12-18(17)26-21)22-20(23)16-7-3-4-8-19(16)27-13-15-6-5-11-24-15/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3,(H,22,23)
InChIKeyKOECJNDFBXBODG-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.72
Rot. Bonds5

About N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide

N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide (PubChem CID 71895364) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
PubChem CID71895364
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC NameN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
SMILESCC1(C)Oc2ccc(NC(=O)c3ccccc3SCC3CCCO3)cc2O1
InChIInChI=1S/C21H23NO4S/c1-21(2)25-17-10-9-14(12-18(17)26-21)22-20(23)16-7-3-4-8-19(16)27-13-15-6-5-11-24-15/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3,(H,22,23)
InChIKeyKOECJNDFBXBODG-UHFFFAOYSA-N
XLogP4.72
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide 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-(4-acetamidophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042411
N-[4-(methylcarbamoylamino)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55524091
2-(oxolan-2-ylmethylsulfanyl)-N-[4-(phenylcarbamoylamino)phenyl]benzamide
CID 24676894
N-(3-bromophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042785
N-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 97009801
N-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 86830268
N-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 56580443
N-(4-cyclopentylsulfanylphenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55599322
diethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 55395617
N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9328245
N-(4-methoxy-3-sulfamoylphenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55395683
N-[3-(2-amino-2-oxoethoxy)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 30594091

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The IUPAC name of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide (CID 71895364) is N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide is CC1(C)Oc2ccc(NC(=O)c3ccccc3SCC3CCCO3)cc2O1.
What is the InChIKey of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The InChIKey is KOECJNDFBXBODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-21(2)25-17-10-9-14(12-18(17)26-21)22-20(23)16-7-3-4-8-19(16)27-13-15-6-5-11-24-15/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3,(H,22,23).
What are the key properties of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide?
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide has a molecular weight of 385.49 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 71895364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).