2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide

C19H19F3N2O5S — CID 55712050

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
SMILESCOc1ccc(CSCC(=O)NCc2cccc(OCC(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19F3N2O5S/c1-28-17-6-5-14(8-16(17)24(26)27)10-30-11-18(25)23-9-13-3-2-4-15(7-13)29-12-19(20,21)22/h2-8H,9-12H2,1H3,(H,23,25)
InChIKeyKYIRFMOUXUTUCJ-UHFFFAOYSA-N
MW444.43 g/mol
LogP4.09
Rot. Bonds10

About 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide (PubChem CID 55712050) has the molecular formula C19H19F3N2O5S and a molecular weight of 444.43 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
PubChem CID55712050
Molecular FormulaC19H19F3N2O5S
Molecular Weight444.43 g/mol
Exact Mass444.10
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
SMILESCOc1ccc(CSCC(=O)NCc2cccc(OCC(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19F3N2O5S/c1-28-17-6-5-14(8-16(17)24(26)27)10-30-11-18(25)23-9-13-3-2-4-15(7-13)29-12-19(20,21)22/h2-8H,9-12H2,1H3,(H,23,25)
InChIKeyKYIRFMOUXUTUCJ-UHFFFAOYSA-N
XLogP4.09
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
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

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55972443
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 55608594
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56580103
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide
CID 46546116
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 56517207
N-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 55972235
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923
N-[(3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethylsulfanyl)acetamide
CID 112769045
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 46686164
4-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide (CID 55712050) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide is COc1ccc(CSCC(=O)NCc2cccc(OCC(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
The InChIKey is KYIRFMOUXUTUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5S/c1-28-17-6-5-14(8-16(17)24(26)27)10-30-11-18(25)23-9-13-3-2-4-15(7-13)29-12-19(20,21)22/h2-8H,9-12H2,1H3,(H,23,25).
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide has a molecular weight of 444.43 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 55712050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).