N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide

C19H18F3N3O5S — CID 55755182

IUPACN-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H18F3N3O5S/c1-24(10-17(26)23-14-5-3-4-6-16(14)31-2)18(27)13-9-12(30-11-19(20,21)22)7-8-15(13)25(28)29/h3-9H,10-11H2,1-2H3,(H,23,26)
InChIKeyXEYPZDJKDWDLSZ-UHFFFAOYSA-N
MW457.43 g/mol
LogP3.97
Rot. Bonds8

About N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide

N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 55755182) has the molecular formula C19H18F3N3O5S and a molecular weight of 457.43 g/mol. Its IUPAC name is N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
PubChem CID55755182
Molecular FormulaC19H18F3N3O5S
Molecular Weight457.43 g/mol
Exact Mass457.09
IUPAC NameN-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H18F3N3O5S/c1-24(10-17(26)23-14-5-3-4-6-16(14)31-2)18(27)13-9-12(30-11-19(20,21)22)7-8-15(13)25(28)29/h3-9H,10-11H2,1-2H3,(H,23,26)
InChIKeyXEYPZDJKDWDLSZ-UHFFFAOYSA-N
XLogP3.97
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.97
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-difluoro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 2568683
N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]furan-3-carboxamide
CID 38765472
4-chloro-2-fluoro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 38768863
N-(4-acetamidophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55752418
2-chloro-4-fluoro-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 38765269
N,2,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 38764735
N-(2-anilino-3-methylbutyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55793927
(2R)-2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
CID 2563637
N-(2-hydroxy-5-methylphenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 60561957
4-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 55376999
2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(2-nitrophenyl)acetamide
CID 52690735
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide
CID 18112696

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide (CID 55755182) is N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide is CSc1ccccc1NC(=O)CN(C)C(=O)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is XEYPZDJKDWDLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O5S/c1-24(10-17(26)23-14-5-3-4-6-16(14)31-2)18(27)13-9-12(30-11-19(20,21)22)7-8-15(13)25(28)29/h3-9H,10-11H2,1-2H3,(H,23,26).
What are the key properties of N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide?
N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 457.43 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 55755182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).