2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide

C14H18ClNO5S — CID 46398649

IUPAC2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCOc1ccc(N(C(=O)CCl)C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C14H18ClNO5S/c1-20-12-4-3-10(7-13(12)21-2)16(14(17)8-15)11-5-6-22(18,19)9-11/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyJPFDUTZGNNWWQC-UHFFFAOYSA-N
MW347.82 g/mol
LogP1.46
Rot. Bonds5

About 2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide

2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 46398649) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID46398649
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Name2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCOc1ccc(N(C(=O)CCl)C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C14H18ClNO5S/c1-20-12-4-3-10(7-13(12)21-2)16(14(17)8-15)11-5-6-22(18,19)9-11/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyJPFDUTZGNNWWQC-UHFFFAOYSA-N
XLogP1.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 51711480
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide
CID 99976451
N-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide
CID 102566702
N-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102565875
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 1251787
2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 39975418
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-phenylacetamide
CID 8928828
2-(5-chloro-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110767252
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 3360229
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
CID 7123350
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methyl-2-pyridinyl)acetamide
CID 99976316

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 46398649) is 2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide is COc1ccc(N(C(=O)CCl)C2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of 2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is JPFDUTZGNNWWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-20-12-4-3-10(7-13(12)21-2)16(14(17)8-15)11-5-6-22(18,19)9-11/h3-4,7,11H,5-6,8-9H2,1-2H3.
What are the key properties of 2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide?
2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 347.82 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 46398649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).