2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C18H20BrNO3S — CID 28633274

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSCc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C18H20BrNO3S/c1-22-16-8-5-14(9-17(16)23-2)10-20-18(21)12-24-11-13-3-6-15(19)7-4-13/h3-9H,10-12H2,1-2H3,(H,20,21)
InChIKeyKRTQZJQVXYGLIU-UHFFFAOYSA-N
MW410.33 g/mol
LogP4.02
Rot. Bonds8

About 2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 28633274) has the molecular formula C18H20BrNO3S and a molecular weight of 410.33 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID28633274
Molecular FormulaC18H20BrNO3S
Molecular Weight410.33 g/mol
Exact Mass409.03
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSCc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C18H20BrNO3S/c1-22-16-8-5-14(9-17(16)23-2)10-20-18(21)12-24-11-13-3-6-15(19)7-4-13/h3-9H,10-12H2,1-2H3,(H,20,21)
InChIKeyKRTQZJQVXYGLIU-UHFFFAOYSA-N
XLogP4.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide
CID 112827066
2-[(4-chlorophenyl)methylsulfanyl]-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 26553804
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 100556342
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9241198
N-benzyl-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]acetamide
CID 8969520
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
2-(4-bromophenyl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 9261428
2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 95091670
2-[(4-bromophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2971850
2-[(4-methylphenyl)methylsulfanyl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 94043023
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766111
2-[4-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-2-methoxyphenoxy]-N,N-dimethylacetamide
CID 46469912

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 28633274) is 2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSCc2ccc(Br)cc2)cc1OC.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is KRTQZJQVXYGLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3S/c1-22-16-8-5-14(9-17(16)23-2)10-20-18(21)12-24-11-13-3-6-15(19)7-4-13/h3-9H,10-12H2,1-2H3,(H,20,21).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 410.33 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 28633274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).