(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide

C21H27NO5S — CID 93487492

IUPAC(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H27NO5S/c1-13(15-7-9-17(24-3)19(11-15)26-5)22-21(23)14(2)28-16-8-10-18(25-4)20(12-16)27-6/h7-14H,1-6H3,(H,22,23)/t13-,14-/m0/s1
InChIKeyLXPDZMHFGMIEHW-KBPBESRZSA-N
MW405.52 g/mol
LogP4.08
Rot. Bonds9

About (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide

(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide (PubChem CID 93487492) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
PubChem CID93487492
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H27NO5S/c1-13(15-7-9-17(24-3)19(11-15)26-5)22-21(23)14(2)28-16-8-10-18(25-4)20(12-16)27-6/h7-14H,1-6H3,(H,22,23)/t13-,14-/m0/s1
InChIKeyLXPDZMHFGMIEHW-KBPBESRZSA-N
XLogP4.08
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 94012194
2-(4-acetamidophenyl)sulfanyl-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 55830250
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide
CID 94011925
2-(3,4-dimethoxyphenyl)sulfanyl-N-(1-phenylpropyl)propanamide
CID 43907587
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 92673492
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-ethylbutanamide
CID 17329435
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-phenylpropanamide
CID 92674042
2-(3,4-dimethoxyphenyl)sulfanyl-N-[1-(4-methoxyphenoxy)propan-2-yl]propanamide
CID 46763249
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 28632787
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487637
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide
CID 78852706
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 94020254

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide (CID 93487492) is (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide is COc1ccc(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The InChIKey is LXPDZMHFGMIEHW-KBPBESRZSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-13(15-7-9-17(24-3)19(11-15)26-5)22-21(23)14(2)28-16-8-10-18(25-4)20(12-16)27-6/h7-14H,1-6H3,(H,22,23)/t13-,14-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide has a molecular weight of 405.52 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 93487492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).