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

C19H19ClN2O6S — CID 41032339

IUPACN-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H19ClN2O6S/c20-15-3-1-14(2-4-15)11-21(17-9-10-29(26,27)13-17)19(23)12-28-18-7-5-16(6-8-18)22(24)25/h1-8,17H,9-13H2/t17-/m0/s1
InChIKeyFZBYWHNXSWVCDM-KRWDZBQOSA-N
MW438.89 g/mol
LogP2.84
Rot. Bonds7

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

N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide (PubChem CID 41032339) has the molecular formula C19H19ClN2O6S and a molecular weight of 438.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
PubChem CID41032339
Molecular FormulaC19H19ClN2O6S
Molecular Weight438.89 g/mol
Exact Mass438.07
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H19ClN2O6S/c20-15-3-1-14(2-4-15)11-21(17-9-10-29(26,27)13-17)19(23)12-28-18-7-5-16(6-8-18)22(24)25/h1-8,17H,9-13H2/t17-/m0/s1
InChIKeyFZBYWHNXSWVCDM-KRWDZBQOSA-N
XLogP2.84
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 52.84
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

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 41020030
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 3348138
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 27316931
2-(4-chloro-3-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41079183
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide
CID 3342959
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 18817879
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 18200592
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 26878990
2-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 35128410
2-(4-chlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 40643582
2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41080888

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide (CID 41032339) is N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is FZBYWHNXSWVCDM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19ClN2O6S/c20-15-3-1-14(2-4-15)11-21(17-9-10-29(26,27)13-17)19(23)12-28-18-7-5-16(6-8-18)22(24)25/h1-8,17H,9-13H2/t17-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide?
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 438.89 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 41032339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).