2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone

C15H21NO4S — CID 43797743

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone
SMILESCOc1cc(C)ccc1C(=O)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO4S/c1-11-4-5-13(15(8-11)20-3)14(17)9-16(2)12-6-7-21(18,19)10-12/h4-5,8,12H,6-7,9-10H2,1-3H3
InChIKeyVCUWUZNXPDHVFF-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.31
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone

2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone (PubChem CID 43797743) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone
PubChem CID43797743
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone
SMILESCOc1cc(C)ccc1C(=O)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO4S/c1-11-4-5-13(15(8-11)20-3)14(17)9-16(2)12-6-7-21(18,19)10-12/h4-5,8,12H,6-7,9-10H2,1-3H3
InChIKeyVCUWUZNXPDHVFF-UHFFFAOYSA-N
XLogP1.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide
CID 18107337
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 112978311
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 110655106
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 92612370
2-(N-acetyl-2-methoxy-5-methylanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113174068
1-(3,4-dihydroxyphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 43234725
N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 42917926
N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 29112590
2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid
CID 51515598
1-(1-benzofuran-3-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 43797742
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(furan-2-yl)ethanone
CID 43227354
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methoxy-4-propan-2-ylbenzamide
CID 110762934

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone (CID 43797743) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone is COc1cc(C)ccc1C(=O)CN(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone?
The InChIKey is VCUWUZNXPDHVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11-4-5-13(15(8-11)20-3)14(17)9-16(2)12-6-7-21(18,19)10-12/h4-5,8,12H,6-7,9-10H2,1-3H3.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone has a molecular weight of 311.40 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone is sourced from PubChem (CID 43797743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).