N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide

C17H15Cl2NO3S — CID 3163440

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc(Cl)c(Cl)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15Cl2NO3S/c18-13-3-1-12(5-14(13)19)8-24-9-17(21)20-7-11-2-4-15-16(6-11)23-10-22-15/h1-6H,7-10H2,(H,20,21)
InChIKeyPAPIWVAKHLCPAS-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.27
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide (PubChem CID 3163440) has the molecular formula C17H15Cl2NO3S and a molecular weight of 384.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
PubChem CID3163440
Molecular FormulaC17H15Cl2NO3S
Molecular Weight384.28 g/mol
Exact Mass383.01
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc(Cl)c(Cl)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15Cl2NO3S/c18-13-3-1-12(5-14(13)19)8-24-9-17(21)20-7-11-2-4-15-16(6-11)23-10-22-15/h1-6H,7-10H2,(H,20,21)
InChIKeyPAPIWVAKHLCPAS-UHFFFAOYSA-N
XLogP4.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]acetamide
CID 17424665
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 31322315
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide
CID 55833674
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 78786604
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 2085866
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40603897
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-[(3,4-dichlorophenyl)methyl]-2-[(3-fluorophenyl)methylsulfanyl]acetamide
CID 3379552
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100648412

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide (CID 3163440) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide is O=C(CSCc1ccc(Cl)c(Cl)c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide?
The InChIKey is PAPIWVAKHLCPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3S/c18-13-3-1-12(5-14(13)19)8-24-9-17(21)20-7-11-2-4-15-16(6-11)23-10-22-15/h1-6H,7-10H2,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide has a molecular weight of 384.28 g/mol, XLogP of 4.27, 6 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-[(3,4-dichlorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 3163440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).