4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]benzamide

C16H13Cl4NO3S — CID 4569202

IUPAC4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]benzamide
SMILESCc1ccc(C(=O)NC(C(Cl)(Cl)Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13Cl4NO3S/c1-10-2-4-11(5-3-10)14(22)21-15(16(18,19)20)25(23,24)13-8-6-12(17)7-9-13/h2-9,15H,1H3,(H,21,22)
InChIKeyXUDSJFZMEUOAAV-UHFFFAOYSA-N
MW441.16 g/mol
LogP4.55
Rot. Bonds4

About 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]benzamide

4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]benzamide (PubChem CID 4569202) has the molecular formula C16H13Cl4NO3S and a molecular weight of 441.16 g/mol. Its IUPAC name is 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]benzamide
PubChem CID4569202
Molecular FormulaC16H13Cl4NO3S
Molecular Weight441.16 g/mol
Exact Mass438.94
IUPAC Name4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]benzamide
SMILESCc1ccc(C(=O)NC(C(Cl)(Cl)Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13Cl4NO3S/c1-10-2-4-11(5-3-10)14(22)21-15(16(18,19)20)25(23,24)13-8-6-12(17)7-9-13/h2-9,15H,1H3,(H,21,22)
InChIKeyXUDSJFZMEUOAAV-UHFFFAOYSA-N
XLogP4.55
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.16
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]benzamide?
The IUPAC name of 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]benzamide (CID 4569202) is 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]benzamide?
The canonical SMILES for 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]benzamide is Cc1ccc(C(=O)NC(C(Cl)(Cl)Cl)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]benzamide?
The InChIKey is XUDSJFZMEUOAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl4NO3S/c1-10-2-4-11(5-3-10)14(22)21-15(16(18,19)20)25(23,24)13-8-6-12(17)7-9-13/h2-9,15H,1H3,(H,21,22).
What are the key properties of 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]benzamide?
4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]benzamide has a molecular weight of 441.16 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfonylethyl]benzamide is sourced from PubChem (CID 4569202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).