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

C14H18ClNO5S — CID 41091120

IUPACN-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2Cl)cc1OC
InChIInChI=1S/C14H18ClNO5S/c1-20-12-4-3-9(5-13(12)21-2)6-14(17)16-11-8-22(18,19)7-10(11)15/h3-5,10-11H,6-8H2,1-2H3,(H,16,17)/t10-,11-/m0/s1
InChIKeyLIZQPNVXOWBILY-QWRGUYRKSA-N
MW347.82 g/mol
LogP0.77
Rot. Bonds5

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

N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 41091120) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID41091120
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC NameN-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2Cl)cc1OC
InChIInChI=1S/C14H18ClNO5S/c1-20-12-4-3-9(5-13(12)21-2)6-14(17)16-11-8-22(18,19)7-10(11)15/h3-5,10-11H,6-8H2,1-2H3,(H,16,17)/t10-,11-/m0/s1
InChIKeyLIZQPNVXOWBILY-QWRGUYRKSA-N
XLogP0.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
CID 41111404
N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide
CID 41091374
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide
CID 78910672
4-[(3,4-dimethoxyphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 60665905
N-(2-aminocyclohexyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 61037756
N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 720355
[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
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687326
2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide
CID 11929333
N-[2-[(2-chloroacetyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 108575225
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27097814

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide (CID 41091120) is N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2Cl)cc1OC.
What is the InChIKey of N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is LIZQPNVXOWBILY-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-20-12-4-3-9(5-13(12)21-2)6-14(17)16-11-8-22(18,19)7-10(11)15/h3-5,10-11H,6-8H2,1-2H3,(H,16,17)/t10-,11-/m0/s1.
What are the key properties of N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide?
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 347.82 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 41091120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).