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

C17H16Cl3NO3S — CID 3092464

IUPAC4-methyl-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide
SMILESCc1ccc(C(=O)NC(C(Cl)(Cl)Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H16Cl3NO3S/c1-11-3-7-13(8-4-11)15(22)21-16(17(18,19)20)25(23,24)14-9-5-12(2)6-10-14/h3-10,16H,1-2H3,(H,21,22)
InChIKeyWFUIDQZGZFJOMB-UHFFFAOYSA-N
MW420.75 g/mol
LogP4.20
Rot. Bonds4

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

4-methyl-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide (PubChem CID 3092464) has the molecular formula C17H16Cl3NO3S and a molecular weight of 420.75 g/mol. Its IUPAC name is 4-methyl-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide
PubChem CID3092464
Molecular FormulaC17H16Cl3NO3S
Molecular Weight420.75 g/mol
Exact Mass418.99
IUPAC Name4-methyl-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide
SMILESCc1ccc(C(=O)NC(C(Cl)(Cl)Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H16Cl3NO3S/c1-11-3-7-13(8-4-11)15(22)21-16(17(18,19)20)25(23,24)14-9-5-12(2)6-10-14/h3-10,16H,1-2H3,(H,21,22)
InChIKeyWFUIDQZGZFJOMB-UHFFFAOYSA-N
XLogP4.20
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.75
LogP ≤ 54.20
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-methylphenyl)sulfonylethyl]benzamide?
The IUPAC name of 4-methyl-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide (CID 3092464) is 4-methyl-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide?
The canonical SMILES for 4-methyl-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide is Cc1ccc(C(=O)NC(C(Cl)(Cl)Cl)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide?
The InChIKey is WFUIDQZGZFJOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3NO3S/c1-11-3-7-13(8-4-11)15(22)21-16(17(18,19)20)25(23,24)14-9-5-12(2)6-10-14/h3-10,16H,1-2H3,(H,21,22).
What are the key properties of 4-methyl-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide?
4-methyl-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide has a molecular weight of 420.75 g/mol, XLogP of 4.20, 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-methylphenyl)sulfonylethyl]benzamide is sourced from PubChem (CID 3092464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).