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

C18H20BrNO3S — CID 55421366

IUPAC2-[(2-bromophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)SCc2ccccc2Br)cc1OC
InChIInChI=1S/C18H20BrNO3S/c1-12(24-11-13-6-4-5-7-15(13)19)18(21)20-14-8-9-16(22-2)17(10-14)23-3/h4-10,12H,11H2,1-3H3,(H,20,21)
InChIKeyGTDKQCBMHAGQEF-UHFFFAOYSA-N
MW410.33 g/mol
LogP4.73
Rot. Bonds7

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

2-[(2-bromophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)propanamide (PubChem CID 55421366) has the molecular formula C18H20BrNO3S and a molecular weight of 410.33 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
PubChem CID55421366
Molecular FormulaC18H20BrNO3S
Molecular Weight410.33 g/mol
Exact Mass409.03
IUPAC Name2-[(2-bromophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)SCc2ccccc2Br)cc1OC
InChIInChI=1S/C18H20BrNO3S/c1-12(24-11-13-6-4-5-7-15(13)19)18(21)20-14-8-9-16(22-2)17(10-14)23-3/h4-10,12H,11H2,1-3H3,(H,20,21)
InChIKeyGTDKQCBMHAGQEF-UHFFFAOYSA-N
XLogP4.73
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 ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate
CID 32964826
1-[2-(2-bromophenyl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 49110917
2-bromo-N-(3,4-dimethoxyphenyl)propanamide
CID 25219542
2-(2-chlorophenyl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide
CID 55417451
(2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide
CID 1257680
2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111045422
(2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide
CID 95152378
2-amino-N-(3,4-dimethoxyphenyl)-2-phenylacetamide
CID 24703599
3-amino-N-(3,4-dimethoxyphenyl)-2-methoxypropanamide
CID 114144862
N-(3,4-dimethoxyphenyl)-3-(ethylamino)-2-methylpropanamide
CID 55123166
(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
CID 2271946
3-amino-N-(3,4-dimethoxyphenyl)-2-methyl-3-phenylpropanamide
CID 119673644

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)propanamide?
The IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)propanamide (CID 55421366) is 2-[(2-bromophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for 2-[(2-bromophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)propanamide?
The canonical SMILES for 2-[(2-bromophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)propanamide is COc1ccc(NC(=O)C(C)SCc2ccccc2Br)cc1OC.
What is the InChIKey of 2-[(2-bromophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)propanamide?
The InChIKey is GTDKQCBMHAGQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3S/c1-12(24-11-13-6-4-5-7-15(13)19)18(21)20-14-8-9-16(22-2)17(10-14)23-3/h4-10,12H,11H2,1-3H3,(H,20,21).
What are the key properties of 2-[(2-bromophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)propanamide?
2-[(2-bromophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 410.33 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 55421366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).