N-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide

C15H21NO3S — CID 102566324

IUPACN-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCC(=O)N(c1cc(C)ccc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO3S/c1-4-15(17)16(13-7-8-20(18,19)10-13)14-9-11(2)5-6-12(14)3/h5-6,9,13H,4,7-8,10H2,1-3H3
InChIKeyAFMPDOFNEPQLHA-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.23
Rot. Bonds3

About N-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide

N-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 102566324) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID102566324
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameN-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCC(=O)N(c1cc(C)ccc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO3S/c1-4-15(17)16(13-7-8-20(18,19)10-13)14-9-11(2)5-6-12(14)3/h5-6,9,13H,4,7-8,10H2,1-3H3
InChIKeyAFMPDOFNEPQLHA-UHFFFAOYSA-N
XLogP2.23
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102565863
N-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102566348
N-(1,1-dioxothiolan-3-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 102566375
N-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102565875
2-(2,4-dimethylphenyl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7458563
2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 26009338
N-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide
CID 102566702
2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059588
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,4,6-trimethylbenzamide
CID 110761487
N-[(3R)-1,1-dioxothiolan-3-yl]-2,2,2-trifluoro-N-(4-methylphenyl)acetamide
CID 7116141
1-N-(1,1-dioxothiolan-3-yl)-1-N,4-dimethylbenzene-1,2-diamine
CID 43648562
2-(N-acetyl-5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113171877

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of N-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 102566324) is N-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide is CCC(=O)N(c1cc(C)ccc1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is AFMPDOFNEPQLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-4-15(17)16(13-7-8-20(18,19)10-13)14-9-11(2)5-6-12(14)3/h5-6,9,13H,4,7-8,10H2,1-3H3.
What are the key properties of N-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
N-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 295.40 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 102566324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).