2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

C21H26BrNO4S — CID 42919132

IUPAC2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)C(C)SCc2cc(OC)c(OC)cc2Br)cc1
InChIInChI=1S/C21H26BrNO4S/c1-14(21(24)23-10-9-15-5-7-17(25-2)8-6-15)28-13-16-11-19(26-3)20(27-4)12-18(16)22/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,23,24)
InChIKeyRMEHQJJFFNUFOS-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.46
Rot. Bonds10

About 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 42919132) has the molecular formula C21H26BrNO4S and a molecular weight of 468.41 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
PubChem CID42919132
Molecular FormulaC21H26BrNO4S
Molecular Weight468.41 g/mol
Exact Mass467.08
IUPAC Name2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)C(C)SCc2cc(OC)c(OC)cc2Br)cc1
InChIInChI=1S/C21H26BrNO4S/c1-14(21(24)23-10-9-15-5-7-17(25-2)8-6-15)28-13-16-11-19(26-3)20(27-4)12-18(16)22/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,23,24)
InChIKeyRMEHQJJFFNUFOS-UHFFFAOYSA-N
XLogP4.46
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2279420
N-[2-(4-methoxyphenyl)ethyl]-2-(2,4,5-trimethoxyphenyl)acetamide
CID 134090189
2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 4885088
(2R)-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 175743514
2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 9211024
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 951517
methyl 5-bromo-2-methoxy-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate
CID 166258254
2-amino-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 24710031
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 51546951
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3-methoxy-4-methylphenyl)acetate
CID 55459667
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487637

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide (CID 42919132) is 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)C(C)SCc2cc(OC)c(OC)cc2Br)cc1.
What is the InChIKey of 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The InChIKey is RMEHQJJFFNUFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO4S/c1-14(21(24)23-10-9-15-5-7-17(25-2)8-6-15)28-13-16-11-19(26-3)20(27-4)12-18(16)22/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,23,24).
What are the key properties of 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 468.41 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 42919132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).