3-[(4-methylphenyl)methylsulfonyl]-N-(oxolan-2-ylmethyl)propanamide

C16H23NO4S — CID 3237021

IUPAC3-[(4-methylphenyl)methylsulfonyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccc(CS(=O)(=O)CCC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C16H23NO4S/c1-13-4-6-14(7-5-13)12-22(19,20)10-8-16(18)17-11-15-3-2-9-21-15/h4-7,15H,2-3,8-12H2,1H3,(H,17,18)
InChIKeyIPGWTWBKKHDSLD-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.60
Rot. Bonds7

About 3-[(4-methylphenyl)methylsulfonyl]-N-(oxolan-2-ylmethyl)propanamide

3-[(4-methylphenyl)methylsulfonyl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 3237021) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfonyl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfonyl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID3237021
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name3-[(4-methylphenyl)methylsulfonyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccc(CS(=O)(=O)CCC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C16H23NO4S/c1-13-4-6-14(7-5-13)12-22(19,20)10-8-16(18)17-11-15-3-2-9-21-15/h4-7,15H,2-3,8-12H2,1H3,(H,17,18)
InChIKeyIPGWTWBKKHDSLD-UHFFFAOYSA-N
XLogP1.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide
CID 112991346
1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide
CID 30842118
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide
CID 113118732
3-(N-(4-methylphenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 112760521
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40565110
N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943682
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 7964739
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26745583
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1166795
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1073046
4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 94102322
3-(3-methylphenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 110755294

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylsulfonyl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-[(4-methylphenyl)methylsulfonyl]-N-(oxolan-2-ylmethyl)propanamide (CID 3237021) is 3-[(4-methylphenyl)methylsulfonyl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfonyl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfonyl]-N-(oxolan-2-ylmethyl)propanamide is Cc1ccc(CS(=O)(=O)CCC(=O)NCC2CCCO2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfonyl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is IPGWTWBKKHDSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-13-4-6-14(7-5-13)12-22(19,20)10-8-16(18)17-11-15-3-2-9-21-15/h4-7,15H,2-3,8-12H2,1H3,(H,17,18).
What are the key properties of 3-[(4-methylphenyl)methylsulfonyl]-N-(oxolan-2-ylmethyl)propanamide?
3-[(4-methylphenyl)methylsulfonyl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 325.43 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylsulfonyl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 3237021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).