N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide

C19H18F3N3O4S — CID 2161593

IUPACN-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C19H18F3N3O4S/c20-19(21,22)13-1-6-17(24-7-9-29-10-8-24)16(11-13)23-18(26)12-30-15-4-2-14(3-5-15)25(27)28/h1-6,11H,7-10,12H2,(H,23,26)
InChIKeyAEYPMOSOUSWEAH-UHFFFAOYSA-N
MW441.43 g/mol
LogP4.18
Rot. Bonds6

About N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide

N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 2161593) has the molecular formula C19H18F3N3O4S and a molecular weight of 441.43 g/mol. Its IUPAC name is N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID2161593
Molecular FormulaC19H18F3N3O4S
Molecular Weight441.43 g/mol
Exact Mass441.10
IUPAC NameN-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C19H18F3N3O4S/c20-19(21,22)13-1-6-17(24-7-9-29-10-8-24)16(11-13)23-18(26)12-30-15-4-2-14(3-5-15)25(27)28/h1-6,11H,7-10,12H2,(H,23,26)
InChIKeyAEYPMOSOUSWEAH-UHFFFAOYSA-N
XLogP4.18
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide (CID 2161593) is N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide is O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is AEYPMOSOUSWEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4S/c20-19(21,22)13-1-6-17(24-7-9-29-10-8-24)16(11-13)23-18(26)12-30-15-4-2-14(3-5-15)25(27)28/h1-6,11H,7-10,12H2,(H,23,26).
What are the key properties of N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide?
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 441.43 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 2161593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).