N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide

C13H16ClNO4S — CID 41111404

IUPACN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)cc1
InChIInChI=1S/C13H16ClNO4S/c1-19-10-4-2-9(3-5-10)6-13(16)15-12-8-20(17,18)7-11(12)14/h2-5,11-12H,6-8H2,1H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyIINQXUVPXBGMAU-NWDGAFQWSA-N
MW317.79 g/mol
LogP0.76
Rot. Bonds4

About N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide

N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 41111404) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
PubChem CID41111404
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)cc1
InChIInChI=1S/C13H16ClNO4S/c1-19-10-4-2-9(3-5-10)6-13(16)15-12-8-20(17,18)7-11(12)14/h2-5,11-12H,6-8H2,1H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyIINQXUVPXBGMAU-NWDGAFQWSA-N
XLogP0.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide 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-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide
CID 78910672
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 41091120
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 8587401
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587403
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide
CID 115338863
2-(4-methoxyphenyl)-N-[(1S,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]acetamide
CID 1012646
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
CID 41009565
3-hydroxy-N-[(3S,4R)-4-[3-(4-methoxyphenyl)propanoylamino]-1,1-dioxothiolan-3-yl]cyclobutane-1-carboxamide
CID 138807843
[2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium
CID 11929346
N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide
CID 78910767
2-(4-methoxyphenyl)-N-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]acetamide
CID 36813059

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide (CID 41111404) is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)cc1.
What is the InChIKey of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is IINQXUVPXBGMAU-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-19-10-4-2-9(3-5-10)6-13(16)15-12-8-20(17,18)7-11(12)14/h2-5,11-12H,6-8H2,1H3,(H,15,16)/t11-,12+/m0/s1.
What are the key properties of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide?
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 317.79 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 41111404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).