N-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-nitrophenyl)acetamide

C17H17FN2O3S — CID 27802160

IUPACN-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])NCCCSc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O3S/c18-14-6-8-15(9-7-14)24-11-3-10-19-17(21)12-13-4-1-2-5-16(13)20(22)23/h1-2,4-9H,3,10-12H2,(H,19,21)
InChIKeyLKSNSTRILOBQJS-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.58
Rot. Bonds8

About N-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-nitrophenyl)acetamide

N-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-nitrophenyl)acetamide (PubChem CID 27802160) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-nitrophenyl)acetamide
PubChem CID27802160
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC NameN-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])NCCCSc1ccc(F)cc1
InChIInChI=1S/C17H17FN2O3S/c18-14-6-8-15(9-7-14)24-11-3-10-19-17(21)12-13-4-1-2-5-16(13)20(22)23/h1-2,4-9H,3,10-12H2,(H,19,21)
InChIKeyLKSNSTRILOBQJS-UHFFFAOYSA-N
XLogP3.58
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-2-(2-nitrophenyl)acetamide
CID 3386287
N-(3-ethoxypropyl)-2-(2-nitrophenyl)acetamide
CID 2179209
N-[3-(dimethylamino)propyl]-2-(2-nitrophenyl)acetamide
CID 3387628
N-[3-(ethylamino)propyl]-2-(2-nitrophenyl)acetamide
CID 43601616
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea
CID 52590808
N-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide
CID 4016425
2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide
CID 55697446
5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide
CID 27828924
2-(2-fluorophenoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]acetamide
CID 112793555
2-(2-methoxyphenyl)-N-(3-phenylsulfanylpropyl)acetamide
CID 38567183
2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111310924
N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide
CID 60568912

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-nitrophenyl)acetamide (CID 27802160) is N-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-nitrophenyl)acetamide is O=C(Cc1ccccc1[N+](=O)[O-])NCCCSc1ccc(F)cc1.
What is the InChIKey of N-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-nitrophenyl)acetamide?
The InChIKey is LKSNSTRILOBQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c18-14-6-8-15(9-7-14)24-11-3-10-19-17(21)12-13-4-1-2-5-16(13)20(22)23/h1-2,4-9H,3,10-12H2,(H,19,21).
What are the key properties of N-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-nitrophenyl)acetamide?
N-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-nitrophenyl)acetamide has a molecular weight of 348.40 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 27802160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).