3-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]propanamide

C18H27NO3S — CID 110616166

IUPAC3-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]propanamide
SMILESCc1ccc(CC(C)(C)NC(=O)CCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H27NO3S/c1-14-4-6-15(7-5-14)12-18(2,3)19-17(20)9-8-16-10-11-23(21,22)13-16/h4-7,16H,8-13H2,1-3H3,(H,19,20)
InChIKeyQHGMKHXBYODCTG-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.65
Rot. Bonds6

About 3-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]propanamide

3-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]propanamide (PubChem CID 110616166) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]propanamide.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]propanamide
PubChem CID110616166
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name3-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]propanamide
SMILESCc1ccc(CC(C)(C)NC(=O)CCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H27NO3S/c1-14-4-6-15(7-5-14)12-18(2,3)19-17(20)9-8-16-10-11-23(21,22)13-16/h4-7,16H,8-13H2,1-3H3,(H,19,20)
InChIKeyQHGMKHXBYODCTG-UHFFFAOYSA-N
XLogP2.65
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromo-5-methylphenyl)-3-(1,1-dioxothiolan-3-yl)propanamide
CID 110426523
3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide
CID 110421169
N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 110617358
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide
CID 8939553
N-(1-amino-2-methylpropan-2-yl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 63193390
1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111045914
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105
2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 7223056
N-[3-(dimethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)propanamide
CID 110300491
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide
CID 115338863
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736511
4-(1,1-dioxothiolan-3-yl)-2-methylbutan-2-ol
CID 84739893

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]propanamide?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]propanamide (CID 110616166) is 3-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]propanamide.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]propanamide?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]propanamide is Cc1ccc(CC(C)(C)NC(=O)CCC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]propanamide?
The InChIKey is QHGMKHXBYODCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-14-4-6-15(7-5-14)12-18(2,3)19-17(20)9-8-16-10-11-23(21,22)13-16/h4-7,16H,8-13H2,1-3H3,(H,19,20).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]propanamide?
3-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]propanamide has a molecular weight of 337.49 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]propanamide is sourced from PubChem (CID 110616166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).