3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide

C11H20ClNO4S — CID 62727218

IUPAC3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCN(C(=O)C(C)CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20ClNO4S/c1-9(7-12)11(14)13(4-5-17-2)10-3-6-18(15,16)8-10/h9-10H,3-8H2,1-2H3
InChIKeyAAQZUQFBVXZUBB-UHFFFAOYSA-N
MW297.80 g/mol
LogP0.52
Rot. Bonds6

About 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide

3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide (PubChem CID 62727218) has the molecular formula C11H20ClNO4S and a molecular weight of 297.80 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide.

Molecular Properties

Compound Name3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide
PubChem CID62727218
Molecular FormulaC11H20ClNO4S
Molecular Weight297.80 g/mol
Exact Mass297.08
IUPAC Name3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCN(C(=O)C(C)CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20ClNO4S/c1-9(7-12)11(14)13(4-5-17-2)10-3-6-18(15,16)8-10/h9-10H,3-8H2,1-2H3
InChIKeyAAQZUQFBVXZUBB-UHFFFAOYSA-N
XLogP0.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butanamide
CID 79024346
(2S)-2-but-3-enoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)propanamide
CID 96999212
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyethoxy)-N-(2-methoxyethyl)acetamide
CID 103606749
4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992822
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-methyloxamide
CID 108526153
2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide
CID 61266603
2-hydroxyethyl N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)carbamate
CID 79346493
N-butan-2-yl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108505466
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949711
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 60937621
N-tert-butyl-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-methoxyethyl)oxamide
CID 108527290
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-propylpropanamide
CID 86977043

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide?
The IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide (CID 62727218) is 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide.
What is the SMILES notation for 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide?
The canonical SMILES for 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide is COCCN(C(=O)C(C)CCl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide?
The InChIKey is AAQZUQFBVXZUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO4S/c1-9(7-12)11(14)13(4-5-17-2)10-3-6-18(15,16)8-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide?
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide has a molecular weight of 297.80 g/mol, XLogP of 0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide is sourced from PubChem (CID 62727218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).