4-methyl-N-[2,2,2-trichloro-1-(4-nitrophenyl)sulfanylethyl]benzamide

C16H13Cl3N2O3S — CID 3093506

IUPAC4-methyl-N-[2,2,2-trichloro-1-(4-nitrophenyl)sulfanylethyl]benzamide
SMILESCc1ccc(C(=O)NC(Sc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H13Cl3N2O3S/c1-10-2-4-11(5-3-10)14(22)20-15(16(17,18)19)25-13-8-6-12(7-9-13)21(23)24/h2-9,15H,1H3,(H,20,22)
InChIKeyXFAKQJSOOQVAHX-UHFFFAOYSA-N
MW419.72 g/mol
LogP5.12
Rot. Bonds5

About 4-methyl-N-[2,2,2-trichloro-1-(4-nitrophenyl)sulfanylethyl]benzamide

4-methyl-N-[2,2,2-trichloro-1-(4-nitrophenyl)sulfanylethyl]benzamide (PubChem CID 3093506) has the molecular formula C16H13Cl3N2O3S and a molecular weight of 419.72 g/mol. Its IUPAC name is 4-methyl-N-[2,2,2-trichloro-1-(4-nitrophenyl)sulfanylethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2,2,2-trichloro-1-(4-nitrophenyl)sulfanylethyl]benzamide
PubChem CID3093506
Molecular FormulaC16H13Cl3N2O3S
Molecular Weight419.72 g/mol
Exact Mass417.97
IUPAC Name4-methyl-N-[2,2,2-trichloro-1-(4-nitrophenyl)sulfanylethyl]benzamide
SMILESCc1ccc(C(=O)NC(Sc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H13Cl3N2O3S/c1-10-2-4-11(5-3-10)14(22)20-15(16(17,18)19)25-13-8-6-12(7-9-13)21(23)24/h2-9,15H,1H3,(H,20,22)
InChIKeyXFAKQJSOOQVAHX-UHFFFAOYSA-N
XLogP5.12
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.72
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

4-nitro-N-{2,2,2-trichloro-1-[(4-chlorophenyl)sulfanyl]ethyl}benzamide
CID 2830271
N-[2-(benzylthio)ethyl]-4-methyl-3-nitrobenzamide
CID 2283168
N-{2-[(4-chlorophenyl)thio]ethyl}-4-methyl-3-nitrobenzamide
CID 2289101
4-nitro-N-[2-(2-phenylsulfanylethylamino)ethyl]benzamide
CID 132991418
4-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-3-nitrobenzamide
CID 2278775
N-{2-[(4-methylbenzyl)sulfanyl]ethyl}-3-nitrobenzamide
CID 2282231
N-[2-(cyclohexylsulfanyl)ethyl]-4-methyl-3-nitrobenzamide
CID 2176376
N-{2-[(4-fluorobenzyl)sulfanyl]-2-methylpropyl}-3-nitrobenzenecarboxamide
CID 1488792
4-nitro-N-[2-(phenylsulfanyl)ethyl]benzamide
CID 2282423
N-methyl-2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzamide
CID 2729069
N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-3-nitrobenzamide
CID 46495108
2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide
CID 22467430

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2,2,2-trichloro-1-(4-nitrophenyl)sulfanylethyl]benzamide?
The IUPAC name of 4-methyl-N-[2,2,2-trichloro-1-(4-nitrophenyl)sulfanylethyl]benzamide (CID 3093506) is 4-methyl-N-[2,2,2-trichloro-1-(4-nitrophenyl)sulfanylethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2,2,2-trichloro-1-(4-nitrophenyl)sulfanylethyl]benzamide?
The canonical SMILES for 4-methyl-N-[2,2,2-trichloro-1-(4-nitrophenyl)sulfanylethyl]benzamide is Cc1ccc(C(=O)NC(Sc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-methyl-N-[2,2,2-trichloro-1-(4-nitrophenyl)sulfanylethyl]benzamide?
The InChIKey is XFAKQJSOOQVAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O3S/c1-10-2-4-11(5-3-10)14(22)20-15(16(17,18)19)25-13-8-6-12(7-9-13)21(23)24/h2-9,15H,1H3,(H,20,22).
What are the key properties of 4-methyl-N-[2,2,2-trichloro-1-(4-nitrophenyl)sulfanylethyl]benzamide?
4-methyl-N-[2,2,2-trichloro-1-(4-nitrophenyl)sulfanylethyl]benzamide has a molecular weight of 419.72 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2,2,2-trichloro-1-(4-nitrophenyl)sulfanylethyl]benzamide is sourced from PubChem (CID 3093506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).