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

C18H23ClN2O6S — CID 2569224

IUPAC2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Cl)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H23ClN2O6S/c19-16-10-14(21(23)24)6-7-17(16)27-11-18(22)20(13-4-2-1-3-5-13)15-8-9-28(25,26)12-15/h6-7,10,13,15H,1-5,8-9,11-12H2/t15-/m1/s1
InChIKeyZMAFQARWKUWPGJ-OAHLLOKOSA-N
MW430.91 g/mol
LogP2.98
Rot. Bonds6

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

2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 2569224) has the molecular formula C18H23ClN2O6S and a molecular weight of 430.91 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID2569224
Molecular FormulaC18H23ClN2O6S
Molecular Weight430.91 g/mol
Exact Mass430.10
IUPAC Name2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Cl)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H23ClN2O6S/c19-16-10-14(21(23)24)6-7-17(16)27-11-18(22)20(13-4-2-1-3-5-13)15-8-9-28(25,26)12-15/h6-7,10,13,15H,1-5,8-9,11-12H2/t15-/m1/s1
InChIKeyZMAFQARWKUWPGJ-OAHLLOKOSA-N
XLogP2.98
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 52.98
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-cyanophenoxy)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18203549
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 26006663
2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7865974
2-(2-chloro-5-methylphenoxy)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 46824899
N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 7701312
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 55318945
[(3R)-1,1-dioxothiolan-3-yl] 2-(2-chloro-4-nitrophenoxy)acetate
CID 8956816
2-(2-chloro-4-nitrophenoxy)-N-cycloheptylacetamide
CID 4314611
2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
CID 18277585
2-(4-cyanophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2576465
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 26004017
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55390306

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 2569224) is 2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is O=C(COc1ccc([N+](=O)[O-])cc1Cl)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is ZMAFQARWKUWPGJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23ClN2O6S/c19-16-10-14(21(23)24)6-7-17(16)27-11-18(22)20(13-4-2-1-3-5-13)15-8-9-28(25,26)12-15/h6-7,10,13,15H,1-5,8-9,11-12H2/t15-/m1/s1.
What are the key properties of 2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-(2-chloro-4-nitrophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 430.91 g/mol, XLogP of 2.98, 6 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-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 2569224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).