N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide

C18H21N3O5S2 — CID 41042274

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(SCC(=O)NC[C@H]2COc3ccccc3O2)nc1
InChIInChI=1S/C18H21N3O5S2/c1-21(2)28(23,24)14-7-8-18(20-10-14)27-12-17(22)19-9-13-11-25-15-5-3-4-6-16(15)26-13/h3-8,10,13H,9,11-12H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyIDXNPHFZAPMBQI-ZDUSSCGKSA-N
MW423.52 g/mol
LogP1.38
Rot. Bonds7

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 41042274) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID41042274
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(SCC(=O)NC[C@H]2COc3ccccc3O2)nc1
InChIInChI=1S/C18H21N3O5S2/c1-21(2)28(23,24)14-7-8-18(20-10-14)27-12-17(22)19-9-13-11-25-15-5-3-4-6-16(15)26-13/h3-8,10,13H,9,11-12H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyIDXNPHFZAPMBQI-ZDUSSCGKSA-N
XLogP1.38
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide with MolForge

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Related Compounds

N-cyclopropyl-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide
CID 7759590
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 133250860
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
2-[[5-[cyclohexyl(methyl)sulfamoyl]-2-pyridinyl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40681007
2-(2-chlorophenyl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7433116
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 33250548
2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18171468
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377002
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377006
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-naphthalen-2-ylsulfanylacetamide
CID 4883042
2-[[5-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30928756
2-[[5-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30928758

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide (CID 41042274) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide is CN(C)S(=O)(=O)c1ccc(SCC(=O)NC[C@H]2COc3ccccc3O2)nc1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is IDXNPHFZAPMBQI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-21(2)28(23,24)14-7-8-18(20-10-14)27-12-17(22)19-9-13-11-25-15-5-3-4-6-16(15)26-13/h3-8,10,13H,9,11-12H2,1-2H3,(H,19,22)/t13-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 423.52 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 41042274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).