(2S)-2-(4-bromophenoxy)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide

C19H22BrNO3S — CID 52513292

IUPAC(2S)-2-(4-bromophenoxy)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide
SMILESCOc1cc(CN(C)C(=O)[C@H](C)Oc2ccc(Br)cc2)ccc1SC
InChIInChI=1S/C19H22BrNO3S/c1-13(24-16-8-6-15(20)7-9-16)19(22)21(2)12-14-5-10-18(25-4)17(11-14)23-3/h5-11,13H,12H2,1-4H3/t13-/m0/s1
InChIKeyPSWUZGHCFNQJEJ-ZDUSSCGKSA-N
MW424.36 g/mol
LogP4.61
Rot. Bonds7

About (2S)-2-(4-bromophenoxy)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide

(2S)-2-(4-bromophenoxy)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide (PubChem CID 52513292) has the molecular formula C19H22BrNO3S and a molecular weight of 424.36 g/mol. Its IUPAC name is (2S)-2-(4-bromophenoxy)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromophenoxy)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide
PubChem CID52513292
Molecular FormulaC19H22BrNO3S
Molecular Weight424.36 g/mol
Exact Mass423.05
IUPAC Name(2S)-2-(4-bromophenoxy)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide
SMILESCOc1cc(CN(C)C(=O)[C@H](C)Oc2ccc(Br)cc2)ccc1SC
InChIInChI=1S/C19H22BrNO3S/c1-13(24-16-8-6-15(20)7-9-16)19(22)21(2)12-14-5-10-18(25-4)17(11-14)23-3/h5-11,13H,12H2,1-4H3/t13-/m0/s1
InChIKeyPSWUZGHCFNQJEJ-ZDUSSCGKSA-N
XLogP4.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-methylpropanamide
CID 31147863
(2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119309860
2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methyl-2-(4-methylphenyl)acetamide
CID 120668040
(2R)-2-(4-fluorophenoxy)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 42560933
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(3-methylphenoxy)propanamide
CID 43904782
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 99954741
(2S)-N-benzyl-2-(6-bromonaphthalen-2-yl)oxy-N-methylpropanamide
CID 7786732
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116222
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116226
4-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzamide
CID 60605651
N-[(4-fluorophenyl)methyl]-N-methyl-2-(4-methylphenoxy)propanamide
CID 78770345
N-[(3,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 60628303

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenoxy)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide?
The IUPAC name of (2S)-2-(4-bromophenoxy)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide (CID 52513292) is (2S)-2-(4-bromophenoxy)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-(4-bromophenoxy)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-(4-bromophenoxy)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide is COc1cc(CN(C)C(=O)[C@H](C)Oc2ccc(Br)cc2)ccc1SC.
What is the InChIKey of (2S)-2-(4-bromophenoxy)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide?
The InChIKey is PSWUZGHCFNQJEJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22BrNO3S/c1-13(24-16-8-6-15(20)7-9-16)19(22)21(2)12-14-5-10-18(25-4)17(11-14)23-3/h5-11,13H,12H2,1-4H3/t13-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenoxy)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide?
(2S)-2-(4-bromophenoxy)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide has a molecular weight of 424.36 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenoxy)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 52513292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).