3-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide

C20H25NO3S2 — CID 51247309

IUPAC3-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
SMILESCc1ccc(SCCC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C20H25NO3S2/c1-14-5-8-18(13-15(14)2)25-12-11-20(22)21-16(3)17-6-9-19(10-7-17)26(4,23)24/h5-10,13,16H,11-12H2,1-4H3,(H,21,22)
InChIKeyXEYWVRYDCNLLBA-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.07
Rot. Bonds7

About 3-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide

3-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide (PubChem CID 51247309) has the molecular formula C20H25NO3S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
PubChem CID51247309
Molecular FormulaC20H25NO3S2
Molecular Weight391.56 g/mol
Exact Mass391.13
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
SMILESCc1ccc(SCCC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C20H25NO3S2/c1-14-5-8-18(13-15(14)2)25-12-11-20(22)21-16(3)17-6-9-19(10-7-17)26(4,23)24/h5-10,13,16H,11-12H2,1-4H3,(H,21,22)
InChIKeyXEYWVRYDCNLLBA-UHFFFAOYSA-N
XLogP4.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dimethylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]propanamide
CID 8573456
N-[(2R)-butan-2-yl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 94006127
2-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyridine-3-carboxamide
CID 24655053
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
2-(3,4-dimethylphenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol
CID 110885160
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744582
3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide
CID 107300545
2-(2,5-dimethylphenoxy)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 18096229
3-(3,4-dimethylphenyl)sulfanyl-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 8638441
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 99130631
3-(3,4-dimethylphenyl)sulfanyl-N-(3-hydroxy-2-methylpropyl)propanamide
CID 65034689
N-[1-(2,5-dimethylphenyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 53278970

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide (CID 51247309) is 3-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide is Cc1ccc(SCCC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide?
The InChIKey is XEYWVRYDCNLLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S2/c1-14-5-8-18(13-15(14)2)25-12-11-20(22)21-16(3)17-6-9-19(10-7-17)26(4,23)24/h5-10,13,16H,11-12H2,1-4H3,(H,21,22).
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide?
3-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide has a molecular weight of 391.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide is sourced from PubChem (CID 51247309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).