(2R)-2-(5-bromo-2-methoxyphenyl)sulfanyl-N-(2-methoxyethyl)propanamide

C13H18BrNO3S — CID 100634236

IUPAC(2R)-2-(5-bromo-2-methoxyphenyl)sulfanyl-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@@H](C)Sc1cc(Br)ccc1OC
InChIInChI=1S/C13H18BrNO3S/c1-9(13(16)15-6-7-17-2)19-12-8-10(14)4-5-11(12)18-3/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)/t9-/m1/s1
InChIKeyPCOJXLKJFGWCTC-SECBINFHSA-N
MW348.26 g/mol
LogP2.70
Rot. Bonds7

About (2R)-2-(5-bromo-2-methoxyphenyl)sulfanyl-N-(2-methoxyethyl)propanamide

(2R)-2-(5-bromo-2-methoxyphenyl)sulfanyl-N-(2-methoxyethyl)propanamide (PubChem CID 100634236) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is (2R)-2-(5-bromo-2-methoxyphenyl)sulfanyl-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(5-bromo-2-methoxyphenyl)sulfanyl-N-(2-methoxyethyl)propanamide
PubChem CID100634236
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name(2R)-2-(5-bromo-2-methoxyphenyl)sulfanyl-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@@H](C)Sc1cc(Br)ccc1OC
InChIInChI=1S/C13H18BrNO3S/c1-9(13(16)15-6-7-17-2)19-12-8-10(14)4-5-11(12)18-3/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)/t9-/m1/s1
InChIKeyPCOJXLKJFGWCTC-SECBINFHSA-N
XLogP2.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide
CID 43088984
(2R)-N-(2-methoxyethyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082812
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 110788017
2-(4-aminophenyl)sulfanyl-N-(2-methoxyethyl)propanamide
CID 43299407
(2S)-N-(2-methoxyethyl)-2-naphthalen-2-ylsulfanylpropanamide
CID 8957294
N-(2-methoxyethyl)-2-(4-methoxy-3-propan-2-ylphenyl)acetamide
CID 110767573
2-(2-bromo-4-methoxyphenoxy)-N-(2-methoxyethyl)propanamide
CID 104707490
N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide
CID 119497012
2-(4-bromo-2-methylphenoxy)-N-(3-methoxypropyl)propanamide
CID 55163269
2-[2-(1-aminoethyl)-5-bromophenoxy]-N-(2-methoxyethyl)propanamide
CID 102946475
methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate
CID 47265301
2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-N-(2-methoxyethyl)propanamide
CID 81359885

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-bromo-2-methoxyphenyl)sulfanyl-N-(2-methoxyethyl)propanamide?
The IUPAC name of (2R)-2-(5-bromo-2-methoxyphenyl)sulfanyl-N-(2-methoxyethyl)propanamide (CID 100634236) is (2R)-2-(5-bromo-2-methoxyphenyl)sulfanyl-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for (2R)-2-(5-bromo-2-methoxyphenyl)sulfanyl-N-(2-methoxyethyl)propanamide?
The canonical SMILES for (2R)-2-(5-bromo-2-methoxyphenyl)sulfanyl-N-(2-methoxyethyl)propanamide is COCCNC(=O)[C@@H](C)Sc1cc(Br)ccc1OC.
What is the InChIKey of (2R)-2-(5-bromo-2-methoxyphenyl)sulfanyl-N-(2-methoxyethyl)propanamide?
The InChIKey is PCOJXLKJFGWCTC-SECBINFHSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-9(13(16)15-6-7-17-2)19-12-8-10(14)4-5-11(12)18-3/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)/t9-/m1/s1.
What are the key properties of (2R)-2-(5-bromo-2-methoxyphenyl)sulfanyl-N-(2-methoxyethyl)propanamide?
(2R)-2-(5-bromo-2-methoxyphenyl)sulfanyl-N-(2-methoxyethyl)propanamide has a molecular weight of 348.26 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-bromo-2-methoxyphenyl)sulfanyl-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 100634236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).