N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide

C14H20N2O3S — CID 108996740

IUPACN-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide
SMILESCc1cccc(CNCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H20N2O3S/c1-11-3-2-4-12(7-11)8-15-9-14(17)16-13-5-6-20(18,19)10-13/h2-4,7,13,15H,5-6,8-10H2,1H3,(H,16,17)
InChIKeyJORUXTVHEUUTAU-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.39
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide (PubChem CID 108996740) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide
PubChem CID108996740
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide
SMILESCc1cccc(CNCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H20N2O3S/c1-11-3-2-4-12(7-11)8-15-9-14(17)16-13-5-6-20(18,19)10-13/h2-4,7,13,15H,5-6,8-10H2,1H3,(H,16,17)
InChIKeyJORUXTVHEUUTAU-UHFFFAOYSA-N
XLogP0.39
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide
CID 109019597
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 110673351
N-cyclohexyl-2-[(3-methylphenyl)methylamino]acetamide
CID 60903369
1-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135309
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[(3-methylphenyl)methyl]amino]acetamide
CID 26512857
6-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097427
N-(1,1-dioxothiolan-3-yl)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 110411792
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(1,1-dioxothiolan-3-yl)-5-[(3-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109232371
N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide
CID 46558987
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)acetamide
CID 51240347
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 46559066

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide (CID 108996740) is N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide is Cc1cccc(CNCC(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide?
The InChIKey is JORUXTVHEUUTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-11-3-2-4-12(7-11)8-15-9-14(17)16-13-5-6-20(18,19)10-13/h2-4,7,13,15H,5-6,8-10H2,1H3,(H,16,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide has a molecular weight of 296.39 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide is sourced from PubChem (CID 108996740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).