2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide

C15H11Cl3N2O3S — CID 44723769

IUPAC2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide
SMILESO=C(NC(Sc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H11Cl3N2O3S/c16-15(17,18)14(24-10-6-2-1-3-7-10)19-13(21)11-8-4-5-9-12(11)20(22)23/h1-9,14H,(H,19,21)
InChIKeyGGWQPQUBIHCTNO-UHFFFAOYSA-N
MW405.69 g/mol
LogP4.81
Rot. Bonds5

About 2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide

2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide (PubChem CID 44723769) has the molecular formula C15H11Cl3N2O3S and a molecular weight of 405.69 g/mol. Its IUPAC name is 2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide.

Molecular Properties

Compound Name2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide
PubChem CID44723769
Molecular FormulaC15H11Cl3N2O3S
Molecular Weight405.69 g/mol
Exact Mass403.96
IUPAC Name2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide
SMILESO=C(NC(Sc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H11Cl3N2O3S/c16-15(17,18)14(24-10-6-2-1-3-7-10)19-13(21)11-8-4-5-9-12(11)20(22)23/h1-9,14H,(H,19,21)
InChIKeyGGWQPQUBIHCTNO-UHFFFAOYSA-N
XLogP4.81
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.69
LogP ≤ 54.81
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

2-nitro-N-[(1R)-2,2,2-trichloro-1-phenoxyethyl]benzamide
CID 7036244
N-[(1S)-2-hydroxy-1-phenylethyl]-2-nitrobenzamide
CID 103945109
2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]benzamide
CID 1380081
2-nitro-N-[(1S)-2,2,2-trichloro-1-piperidin-1-ylethyl]benzamide
CID 1204588
2-nitro-N-(3-oxobutan-2-yl)benzamide
CID 64997071
2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
CID 1106942
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221
N-(1-cyanoethyl)-2-nitrobenzamide
CID 55139517
(2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid
CID 142708988
2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
CID 2316941
benzene;2-nitrobenzoic acid
CID 19891435
2-nitro-N-(1-phenylbutan-2-yl)benzamide
CID 2972781

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide?
The IUPAC name of 2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide (CID 44723769) is 2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide.
What is the SMILES notation for 2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide?
The canonical SMILES for 2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide is O=C(NC(Sc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide?
The InChIKey is GGWQPQUBIHCTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N2O3S/c16-15(17,18)14(24-10-6-2-1-3-7-10)19-13(21)11-8-4-5-9-12(11)20(22)23/h1-9,14H,(H,19,21).
What are the key properties of 2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide?
2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide has a molecular weight of 405.69 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide is sourced from PubChem (CID 44723769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).