(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide

C21H27NO5S — CID 93487637

IUPAC(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(CCNC(=O)[C@@H](C)Sc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H27NO5S/c1-14(28-16-7-9-18(25-3)20(13-16)27-5)21(23)22-11-10-15-6-8-17(24-2)19(12-15)26-4/h6-9,12-14H,10-11H2,1-5H3,(H,22,23)/t14-/m1/s1
InChIKeyPUDLSXCOJLZUNH-CQSZACIVSA-N
MW405.52 g/mol
LogP3.56
Rot. Bonds10

About (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide

(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide (PubChem CID 93487637) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
PubChem CID93487637
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(CCNC(=O)[C@@H](C)Sc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H27NO5S/c1-14(28-16-7-9-18(25-3)20(13-16)27-5)21(23)22-11-10-15-6-8-17(24-2)19(12-15)26-4/h6-9,12-14H,10-11H2,1-5H3,(H,22,23)/t14-/m1/s1
InChIKeyPUDLSXCOJLZUNH-CQSZACIVSA-N
XLogP3.56
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 94013189
2-(3,4-dimethoxyphenyl)sulfanyl-N-prop-2-enylpropanamide
CID 43885751
(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2279420
2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-ethoxyphenyl)methyl]propanamide
CID 46763937
(2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 94027359
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzamide
CID 38009756
(2R)-N-(2-cyclohexylsulfanylethyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 92684572
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 30393573
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methylpropyl)oxamide
CID 3102524

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The IUPAC name of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide (CID 93487637) is (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide is COc1ccc(CCNC(=O)[C@@H](C)Sc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The InChIKey is PUDLSXCOJLZUNH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-14(28-16-7-9-18(25-3)20(13-16)27-5)21(23)22-11-10-15-6-8-17(24-2)19(12-15)26-4/h6-9,12-14H,10-11H2,1-5H3,(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide has a molecular weight of 405.52 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 93487637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).