N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

C22H24F3N3O5S — CID 55331234

IUPACN-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCOc1ccc(C(CNC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])N2CCOCC2)cc1
InChIInChI=1S/C22H24F3N3O5S/c1-32-17-5-2-15(3-6-17)19(27-8-10-33-11-9-27)13-26-21(29)14-34-20-7-4-16(22(23,24)25)12-18(20)28(30)31/h2-7,12,19H,8-11,13-14H2,1H3,(H,26,29)
InChIKeyMIPNRQLDFMGCLE-UHFFFAOYSA-N
MW499.51 g/mol
LogP3.90
Rot. Bonds9

About N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 55331234) has the molecular formula C22H24F3N3O5S and a molecular weight of 499.51 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID55331234
Molecular FormulaC22H24F3N3O5S
Molecular Weight499.51 g/mol
Exact Mass499.14
IUPAC NameN-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCOc1ccc(C(CNC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])N2CCOCC2)cc1
InChIInChI=1S/C22H24F3N3O5S/c1-32-17-5-2-15(3-6-17)19(27-8-10-33-11-9-27)13-26-21(29)14-34-20-7-4-16(22(23,24)25)12-18(20)28(30)31/h2-7,12,19H,8-11,13-14H2,1H3,(H,26,29)
InChIKeyMIPNRQLDFMGCLE-UHFFFAOYSA-N
XLogP3.90
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 4846073
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(2-nitrophenyl)acetamide
CID 18161642
2-(2,5-dimethylphenyl)sulfanyl-N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]acetamide
CID 30318962
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]propanamide
CID 43006637
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]acetamide
CID 55376825
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(4-methoxyphenyl)acetamide
CID 30834692
3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]propanamide
CID 44892273
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(4-methoxyphenoxy)acetamide
CID 30834808
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55661369
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methoxybenzamide
CID 30834690
4-(methylamino)-N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]butanamide;dihydrochloride
CID 119872533
2-(3,4-dimethylphenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]acetamide
CID 18161625

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 55331234) is N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is COc1ccc(C(CNC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])N2CCOCC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is MIPNRQLDFMGCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O5S/c1-32-17-5-2-15(3-6-17)19(27-8-10-33-11-9-27)13-26-21(29)14-34-20-7-4-16(22(23,24)25)12-18(20)28(30)31/h2-7,12,19H,8-11,13-14H2,1H3,(H,26,29).
What are the key properties of N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 499.51 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 55331234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).