N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide

C19H19F3N2O5S — CID 55360342

IUPACN-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19F3N2O5S/c1-12(30-15-6-4-14(5-7-15)24(26)27)18(25)23-16-11-13(19(20,21)22)3-8-17(16)29-10-9-28-2/h3-8,11-12H,9-10H2,1-2H3,(H,23,25)
InChIKeyPYDWUXAFHIGXFW-UHFFFAOYSA-N
MW444.43 g/mol
LogP4.76
Rot. Bonds9

About N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide

N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 55360342) has the molecular formula C19H19F3N2O5S and a molecular weight of 444.43 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID55360342
Molecular FormulaC19H19F3N2O5S
Molecular Weight444.43 g/mol
Exact Mass444.10
IUPAC NameN-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19F3N2O5S/c1-12(30-15-6-4-14(5-7-15)24(26)27)18(25)23-16-11-13(19(20,21)22)3-8-17(16)29-10-9-28-2/h3-8,11-12H,9-10H2,1-2H3,(H,23,25)
InChIKeyPYDWUXAFHIGXFW-UHFFFAOYSA-N
XLogP4.76
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
(2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7965057
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2629172
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-methylpentanamide
CID 112765286
(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2665494
N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23098044
N-(2-ethoxy-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 87006146
N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23098524
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 8801965
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 28632182
3-(4-fluorophenyl)sulfanyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]propanamide
CID 112765270
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-methyl-5-methylsulfanylbenzamide
CID 55532465

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 55360342) is N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide is COCCOc1ccc(C(F)(F)F)cc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is PYDWUXAFHIGXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5S/c1-12(30-15-6-4-14(5-7-15)24(26)27)18(25)23-16-11-13(19(20,21)22)3-8-17(16)29-10-9-28-2/h3-8,11-12H,9-10H2,1-2H3,(H,23,25).
What are the key properties of N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 444.43 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 55360342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).