2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide

C18H20BrNO3S — CID 8970699

IUPAC2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide
SMILESCOc1cc(Br)c(CSCC(=O)Nc2cccc(C)c2)cc1OC
InChIInChI=1S/C18H20BrNO3S/c1-12-5-4-6-14(7-12)20-18(21)11-24-10-13-8-16(22-2)17(23-3)9-15(13)19/h4-9H,10-11H2,1-3H3,(H,20,21)
InChIKeyRRCGGVMPNXWGCL-UHFFFAOYSA-N
MW410.33 g/mol
LogP4.65
Rot. Bonds7

About 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide

2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 8970699) has the molecular formula C18H20BrNO3S and a molecular weight of 410.33 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID8970699
Molecular FormulaC18H20BrNO3S
Molecular Weight410.33 g/mol
Exact Mass409.03
IUPAC Name2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide
SMILESCOc1cc(Br)c(CSCC(=O)Nc2cccc(C)c2)cc1OC
InChIInChI=1S/C18H20BrNO3S/c1-12-5-4-6-14(7-12)20-18(21)11-24-10-13-8-16(22-2)17(23-3)9-15(13)19/h4-9H,10-11H2,1-3H3,(H,20,21)
InChIKeyRRCGGVMPNXWGCL-UHFFFAOYSA-N
XLogP4.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8965366
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-N-phenylacetamide
CID 8968994
2-(2-bromo-4,5-diethoxyphenyl)-N-(3-methylphenyl)acetamide
CID 9039211
2-(2-methoxy-5-methylphenyl)-N-(3-methylphenyl)acetamide
CID 9039136
2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9427535
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041
2-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 32760596
2-(4-methoxy-3-methylphenyl)-N-(3-methylphenyl)acetamide
CID 16848486
N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 7973630
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 43011556
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9458010

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide (CID 8970699) is 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide is COc1cc(Br)c(CSCC(=O)Nc2cccc(C)c2)cc1OC.
What is the InChIKey of 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is RRCGGVMPNXWGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3S/c1-12-5-4-6-14(7-12)20-18(21)11-24-10-13-8-16(22-2)17(23-3)9-15(13)19/h4-9H,10-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide?
2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 410.33 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 8970699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).