N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanylmethyl)benzamide

C17H17NO3S — CID 18108018

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanylmethyl)benzamide
SMILESCSCc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H17NO3S/c1-22-11-12-2-4-13(5-3-12)17(19)18-14-6-7-15-16(10-14)21-9-8-20-15/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyOOEXHEPJECMDIJ-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.57
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanylmethyl)benzamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanylmethyl)benzamide (PubChem CID 18108018) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanylmethyl)benzamide
PubChem CID18108018
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanylmethyl)benzamide
SMILESCSCc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H17NO3S/c1-22-11-12-2-4-13(5-3-12)17(19)18-14-6-7-15-16(10-14)21-9-8-20-15/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyOOEXHEPJECMDIJ-UHFFFAOYSA-N
XLogP3.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043993
4-N-butan-2-yl-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,4-dicarboxamide
CID 109044179
N-(3,4-difluorophenyl)-4-(methylsulfanylmethyl)benzamide
CID 9165699
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide
CID 18124214
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047812
N-(4-hydroxyphenyl)-4-(methylsulfanylmethyl)benzamide
CID 51193769
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]furan-2-carboxamide
CID 9191529
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109049332
N-(3-chloro-4-methylphenyl)-4-(methylsulfanylmethyl)benzamide
CID 2526021
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 92683111

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanylmethyl)benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanylmethyl)benzamide (CID 18108018) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanylmethyl)benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanylmethyl)benzamide is CSCc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanylmethyl)benzamide?
The InChIKey is OOEXHEPJECMDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-22-11-12-2-4-13(5-3-12)17(19)18-14-6-7-15-16(10-14)21-9-8-20-15/h2-7,10H,8-9,11H2,1H3,(H,18,19).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanylmethyl)benzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanylmethyl)benzamide has a molecular weight of 315.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanylmethyl)benzamide is sourced from PubChem (CID 18108018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).