2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide

C17H15F3N2O3S — CID 26594277

IUPAC2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N2O3S/c18-17(19,20)13-3-1-12(2-4-13)9-10-21-16(23)11-26-15-7-5-14(6-8-15)22(24)25/h1-8H,9-11H2,(H,21,23)
InChIKeyAIOYWXFCTBPHDU-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.06
Rot. Bonds7

About 2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide

2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 26594277) has the molecular formula C17H15F3N2O3S and a molecular weight of 384.38 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
PubChem CID26594277
Molecular FormulaC17H15F3N2O3S
Molecular Weight384.38 g/mol
Exact Mass384.08
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3N2O3S/c18-17(19,20)13-3-1-12(2-4-13)9-10-21-16(23)11-26-15-7-5-14(6-8-15)22(24)25/h1-8H,9-11H2,(H,21,23)
InChIKeyAIOYWXFCTBPHDU-UHFFFAOYSA-N
XLogP4.06
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[4-[2-[2-(4-nitrophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamic acid
CID 69386423
2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2533156
2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 26518310
N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
CID 119502828
3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide
CID 27774214
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 30315085
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 30474620
N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
CID 119507831
2-amino-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61218715
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 24644483
N-[2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]ethyl]cyclopropanecarboxamide
CID 51153170

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide (CID 26594277) is 2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide is O=C(CSc1ccc([N+](=O)[O-])cc1)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?
The InChIKey is AIOYWXFCTBPHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3S/c18-17(19,20)13-3-1-12(2-4-13)9-10-21-16(23)11-26-15-7-5-14(6-8-15)22(24)25/h1-8H,9-11H2,(H,21,23).
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?
2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 384.38 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 26594277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).