N-(1,3-benzodioxol-5-yl)-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide

C16H13Cl2NO3S — CID 1292943

IUPACN-(1,3-benzodioxol-5-yl)-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1c(Cl)cccc1Cl)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13Cl2NO3S/c17-12-2-1-3-13(18)11(12)7-23-8-16(20)19-10-4-5-14-15(6-10)22-9-21-14/h1-6H,7-9H2,(H,19,20)
InChIKeyBHTTWYXPNLEZGU-UHFFFAOYSA-N
MW370.26 g/mol
LogP4.59
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide (PubChem CID 1292943) has the molecular formula C16H13Cl2NO3S and a molecular weight of 370.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
PubChem CID1292943
Molecular FormulaC16H13Cl2NO3S
Molecular Weight370.26 g/mol
Exact Mass369.00
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1c(Cl)cccc1Cl)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13Cl2NO3S/c17-12-2-1-3-13(18)11(12)7-23-8-16(20)19-10-4-5-14-15(6-10)22-9-21-14/h1-6H,7-9H2,(H,19,20)
InChIKeyBHTTWYXPNLEZGU-UHFFFAOYSA-N
XLogP4.59
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 ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 2231913
N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide
CID 970896
N-(1,3-benzodioxol-5-yl)-2,4-dichlorobenzamide
CID 673518
2-[(4-chlorobenzyl)thio]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 805322
N-1,3-benzodioxol-5-yl-2-[(4-methylbenzyl)thio]acetamide
CID 976484
2-[(2,6-dichlorobenzyl)thio]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2198037
N~2~-1,3-benzodioxol-5-yl-N~1~-{2-[(3-chlorobenzyl)thio]ethyl}-N~2~-(methylsulfonyl)glycinamide
CID 2223195
N-Benzo[1,3]dioxol-5-yl-2-benzylsulfanyl-propionamide
CID 2897529
N-1,3-benzodioxol-5-yl-2-(benzylthio)acetamide
CID 815949
N-(1,3-benzodioxol-5-yl)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfinylacetamide
CID 647492
N-Benzo[1,3]dioxol-5-yl-2-(4-chloro-benzylsulfanyl)-acetamide
CID 801548
2-[(2-chlorobenzyl)thio]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2176585

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide (CID 1292943) is N-(1,3-benzodioxol-5-yl)-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide is O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?
The InChIKey is BHTTWYXPNLEZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3S/c17-12-2-1-3-13(18)11(12)7-23-8-16(20)19-10-4-5-14-15(6-10)22-9-21-14/h1-6H,7-9H2,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide has a molecular weight of 370.26 g/mol, XLogP of 4.59, 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-yl)-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 1292943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).