2-(4-acetamidophenyl)sulfanyl-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide

C21H26N2O4S — CID 55830250

IUPAC2-(4-acetamidophenyl)sulfanyl-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(C(C)NC(=O)C(C)Sc2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C21H26N2O4S/c1-13(16-6-11-19(26-4)20(12-16)27-5)22-21(25)14(2)28-18-9-7-17(8-10-18)23-15(3)24/h6-14H,1-5H3,(H,22,25)(H,23,24)
InChIKeyKIYCOOKAMYGFFA-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.02
Rot. Bonds8

About 2-(4-acetamidophenyl)sulfanyl-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide

2-(4-acetamidophenyl)sulfanyl-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide (PubChem CID 55830250) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)sulfanyl-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)sulfanyl-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide
PubChem CID55830250
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name2-(4-acetamidophenyl)sulfanyl-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(C(C)NC(=O)C(C)Sc2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C21H26N2O4S/c1-13(16-6-11-19(26-4)20(12-16)27-5)22-21(25)14(2)28-18-9-7-17(8-10-18)23-15(3)24/h6-14H,1-5H3,(H,22,25)(H,23,24)
InChIKeyKIYCOOKAMYGFFA-UHFFFAOYSA-N
XLogP4.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487492
(2R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 94012194
2-(4-acetamidophenyl)sulfanyl-N-[1-(3-chlorophenyl)ethyl]propanamide
CID 55835206
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 94020254
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-phenylpropanamide
CID 92674042
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-ethylbutanamide
CID 17329435
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]propanamide
CID 94011925
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)oxamide
CID 108510021
(2S)-2-(4-acetamidophenyl)sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 8948763
4-acetamido-N-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzamide
CID 51940490
2-(3,4-dimethoxyphenyl)sulfanyl-N-(1-phenylpropyl)propanamide
CID 43907587
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23095968

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide?
The IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide (CID 55830250) is 2-(4-acetamidophenyl)sulfanyl-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 2-(4-acetamidophenyl)sulfanyl-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide?
The canonical SMILES for 2-(4-acetamidophenyl)sulfanyl-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide is COc1ccc(C(C)NC(=O)C(C)Sc2ccc(NC(C)=O)cc2)cc1OC.
What is the InChIKey of 2-(4-acetamidophenyl)sulfanyl-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide?
The InChIKey is KIYCOOKAMYGFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-13(16-6-11-19(26-4)20(12-16)27-5)22-21(25)14(2)28-18-9-7-17(8-10-18)23-15(3)24/h6-14H,1-5H3,(H,22,25)(H,23,24).
What are the key properties of 2-(4-acetamidophenyl)sulfanyl-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide?
2-(4-acetamidophenyl)sulfanyl-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide has a molecular weight of 402.52 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)sulfanyl-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 55830250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).