N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide

C17H16N2O4S2 — CID 26380529

IUPACN-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C17H16N2O4S2/c20-16(11-23-15-6-4-14(5-7-15)19(21)22)18-13-3-1-2-12(10-13)17-24-8-9-25-17/h1-7,10,17H,8-9,11H2,(H,18,20)
InChIKeyYIUWXEMHWKRSCE-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.09
Rot. Bonds6

About N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide

N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 26380529) has the molecular formula C17H16N2O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
PubChem CID26380529
Molecular FormulaC17H16N2O4S2
Molecular Weight376.46 g/mol
Exact Mass376.06
IUPAC NameN-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C17H16N2O4S2/c20-16(11-23-15-6-4-14(5-7-15)19(21)22)18-13-3-1-2-12(10-13)17-24-8-9-25-17/h1-7,10,17H,8-9,11H2,(H,18,20)
InChIKeyYIUWXEMHWKRSCE-UHFFFAOYSA-N
XLogP4.09
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
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-(3-fluorophenyl)-2-(4-nitrophenoxy)acetamide
CID 802614
N-(3-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 877748
N-[3-(1,3-dithian-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 27843194
[3-[[2-(4-nitrophenoxy)acetyl]amino]phenyl] acetate
CID 17341790
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide
CID 30274248
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 9404960
N-(3-ethylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2632103
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
N-[3-(2-methoxyethoxy)phenyl]-2-(4-nitrophenoxy)acetamide
CID 17169805
2-(4-nitrophenoxy)-N-(3-prop-2-enoxyphenyl)acetamide
CID 17086678
N-[3-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]pyridine-4-carboxamide
CID 55610642

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide (CID 26380529) is N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)Nc1cccc(C2SCCS2)c1.
What is the InChIKey of N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is YIUWXEMHWKRSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S2/c20-16(11-23-15-6-4-14(5-7-15)19(21)22)18-13-3-1-2-12(10-13)17-24-8-9-25-17/h1-7,10,17H,8-9,11H2,(H,18,20).
What are the key properties of N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide?
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 376.46 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 26380529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).