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

C19H19FN2O6S — CID 27316931

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1F)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H19FN2O6S/c20-18-4-2-1-3-14(18)11-21(16-9-10-29(26,27)13-16)19(23)12-28-17-7-5-15(6-8-17)22(24)25/h1-8,16H,9-13H2/t16-/m1/s1
InChIKeySLWOFWJMWJSQFM-MRXNPFEDSA-N
MW422.43 g/mol
LogP2.33
Rot. Bonds7

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

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 27316931) has the molecular formula C19H19FN2O6S and a molecular weight of 422.43 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
PubChem CID27316931
Molecular FormulaC19H19FN2O6S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1F)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H19FN2O6S/c20-18-4-2-1-3-14(18)11-21(16-9-10-29(26,27)13-16)19(23)12-28-17-7-5-15(6-8-17)22(24)25/h1-8,16H,9-13H2/t16-/m1/s1
InChIKeySLWOFWJMWJSQFM-MRXNPFEDSA-N
XLogP2.33
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.33
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-(4-chlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 40643582
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
CID 41032339
N-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 23605413
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 40643590
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 41020030
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide
CID 3342959
N-cyclopropyl-2-(4-ethoxyphenoxy)-N-[(2-fluorophenyl)methyl]acetamide
CID 134013750
2-(2-chloro-4-nitrophenoxy)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]acetamide
CID 8587517
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 18817879
N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
CID 4253001
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide
CID 40643612
2-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 35128410

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide (CID 27316931) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1F)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is SLWOFWJMWJSQFM-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19FN2O6S/c20-18-4-2-1-3-14(18)11-21(16-9-10-29(26,27)13-16)19(23)12-28-17-7-5-15(6-8-17)22(24)25/h1-8,16H,9-13H2/t16-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 422.43 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 27316931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).