2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide

C15H19ClN2O6S — CID 7865974

IUPAC2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
SMILESCCCN(C(=O)COc1ccc([N+](=O)[O-])cc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H19ClN2O6S/c1-2-6-17(12-5-7-25(22,23)10-12)15(19)9-24-14-4-3-11(18(20)21)8-13(14)16/h3-4,8,12H,2,5-7,9-10H2,1H3/t12-/m1/s1
InChIKeyOAMLUPANFYDEGO-GFCCVEGCSA-N
MW390.85 g/mol
LogP2.05
Rot. Bonds7

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

2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide (PubChem CID 7865974) has the molecular formula C15H19ClN2O6S and a molecular weight of 390.85 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
PubChem CID7865974
Molecular FormulaC15H19ClN2O6S
Molecular Weight390.85 g/mol
Exact Mass390.07
IUPAC Name2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
SMILESCCCN(C(=O)COc1ccc([N+](=O)[O-])cc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H19ClN2O6S/c1-2-6-17(12-5-7-25(22,23)10-12)15(19)9-24-14-4-3-11(18(20)21)8-13(14)16/h3-4,8,12H,2,5-7,9-10H2,1H3/t12-/m1/s1
InChIKeyOAMLUPANFYDEGO-GFCCVEGCSA-N
XLogP2.05
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2569224
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide
CID 8501608
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide
CID 8537615
2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860
2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16528139
2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78815113
[(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate
CID 8956816
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
CID 41032339
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 6601102
2-(2,4-dichlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 40775858
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 46790068
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
CID 40574829

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
The IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide (CID 7865974) is 2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide.
What is the SMILES notation for 2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
The canonical SMILES for 2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide is CCCN(C(=O)COc1ccc([N+](=O)[O-])cc1Cl)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
The InChIKey is OAMLUPANFYDEGO-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19ClN2O6S/c1-2-6-17(12-5-7-25(22,23)10-12)15(19)9-24-14-4-3-11(18(20)21)8-13(14)16/h3-4,8,12H,2,5-7,9-10H2,1H3/t12-/m1/s1.
What are the key properties of 2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide?
2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide has a molecular weight of 390.85 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide is sourced from PubChem (CID 7865974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).