(2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide

C21H27NO3S — CID 94027359

IUPAC(2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
SMILESCCCCc1ccc(NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H27NO3S/c1-5-6-7-16-8-10-17(11-9-16)22-21(23)15(2)26-18-12-13-19(24-3)20(14-18)25-4/h8-15H,5-7H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKeyQFGABLMNRQOLLT-HNNXBMFYSA-N
MW373.52 g/mol
LogP5.17
Rot. Bonds9

About (2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide

(2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide (PubChem CID 94027359) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is (2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
PubChem CID94027359
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name(2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
SMILESCCCCc1ccc(NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H27NO3S/c1-5-6-7-16-8-10-17(11-9-16)22-21(23)15(2)26-18-12-13-19(24-3)20(14-18)25-4/h8-15H,5-7H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKeyQFGABLMNRQOLLT-HNNXBMFYSA-N
XLogP5.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 94020254
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-phenylpropanamide
CID 92674042
N-[4-(diethylsulfamoyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 43875866
2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 46763374
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487637
2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 43886626
(2R)-N-(3-acetylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 30400035
2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]propanamide
CID 46762832
ethyl 3-[2-(3,4-dimethoxyphenyl)sulfanylpropanoylamino]benzoate
CID 46769416
1-(4-butylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38202852
N-(4-butylphenyl)-2-methoxy-4-methylsulfanylbenzamide
CID 3515829
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 28632787

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide (CID 94027359) is (2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide is CCCCc1ccc(NC(=O)[C@H](C)Sc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
The InChIKey is QFGABLMNRQOLLT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-5-6-7-16-8-10-17(11-9-16)22-21(23)15(2)26-18-12-13-19(24-3)20(14-18)25-4/h8-15H,5-7H2,1-4H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide?
(2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide has a molecular weight of 373.52 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 94027359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).