N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide

C16H13Cl2NO3S — CID 2085866

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
SMILESO=C(CSc1cc(Cl)ccc1Cl)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13Cl2NO3S/c17-11-2-3-12(18)15(6-11)23-8-16(20)19-7-10-1-4-13-14(5-10)22-9-21-13/h1-6H,7-9H2,(H,19,20)
InChIKeyVHXWEHNFDJQFSF-UHFFFAOYSA-N
MW370.26 g/mol
LogP4.13
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide (PubChem CID 2085866) has the molecular formula C16H13Cl2NO3S and a molecular weight of 370.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
PubChem CID2085866
Molecular FormulaC16H13Cl2NO3S
Molecular Weight370.26 g/mol
Exact Mass369.00
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
SMILESO=C(CSc1cc(Cl)ccc1Cl)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13Cl2NO3S/c17-11-2-3-12(18)15(6-11)23-8-16(20)19-7-10-1-4-13-14(5-10)22-9-21-13/h1-6H,7-9H2,(H,19,20)
InChIKeyVHXWEHNFDJQFSF-UHFFFAOYSA-N
XLogP4.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 3163440
2-(2,5-dichlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 2536420
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanyl-N-ethylacetamide
CID 8842844
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 39922095
N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]acetamide
CID 17424665
2-(8-chloronaphthalen-1-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 31136930
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 31322315
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 8543370
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742489

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide (CID 2085866) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide is O=C(CSc1cc(Cl)ccc1Cl)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide?
The InChIKey is VHXWEHNFDJQFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3S/c17-11-2-3-12(18)15(6-11)23-8-16(20)19-7-10-1-4-13-14(5-10)22-9-21-13/h1-6H,7-9H2,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide has a molecular weight of 370.26 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide is sourced from PubChem (CID 2085866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).