2-[2-(3,4-dichlorophenyl)-4-methylsulfonylbutyl]benzamide

C18H19Cl2NO3S — CID 67623192

IUPAC2-[2-(3,4-dichlorophenyl)-4-methylsulfonylbutyl]benzamide
SMILESCS(=O)(=O)CCC(Cc1ccccc1C(N)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2NO3S/c1-25(23,24)9-8-13(12-6-7-16(19)17(20)11-12)10-14-4-2-3-5-15(14)18(21)22/h2-7,11,13H,8-10H2,1H3,(H2,21,22)
InChIKeyRMRAEKPVMLPHKA-UHFFFAOYSA-N
MW400.33 g/mol
LogP3.85
Rot. Bonds7

About 2-[2-(3,4-dichlorophenyl)-4-methylsulfonylbutyl]benzamide

2-[2-(3,4-dichlorophenyl)-4-methylsulfonylbutyl]benzamide (PubChem CID 67623192) has the molecular formula C18H19Cl2NO3S and a molecular weight of 400.33 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)-4-methylsulfonylbutyl]benzamide.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)-4-methylsulfonylbutyl]benzamide
PubChem CID67623192
Molecular FormulaC18H19Cl2NO3S
Molecular Weight400.33 g/mol
Exact Mass399.05
IUPAC Name2-[2-(3,4-dichlorophenyl)-4-methylsulfonylbutyl]benzamide
SMILESCS(=O)(=O)CCC(Cc1ccccc1C(N)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl2NO3S/c1-25(23,24)9-8-13(12-6-7-16(19)17(20)11-12)10-14-4-2-3-5-15(14)18(21)22/h2-7,11,13H,8-10H2,1H3,(H2,21,22)
InChIKeyRMRAEKPVMLPHKA-UHFFFAOYSA-N
XLogP3.85
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)-4-methylsulfonylbutyl]benzamide?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)-4-methylsulfonylbutyl]benzamide (CID 67623192) is 2-[2-(3,4-dichlorophenyl)-4-methylsulfonylbutyl]benzamide.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)-4-methylsulfonylbutyl]benzamide?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)-4-methylsulfonylbutyl]benzamide is CS(=O)(=O)CCC(Cc1ccccc1C(N)=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)-4-methylsulfonylbutyl]benzamide?
The InChIKey is RMRAEKPVMLPHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO3S/c1-25(23,24)9-8-13(12-6-7-16(19)17(20)11-12)10-14-4-2-3-5-15(14)18(21)22/h2-7,11,13H,8-10H2,1H3,(H2,21,22).
What are the key properties of 2-[2-(3,4-dichlorophenyl)-4-methylsulfonylbutyl]benzamide?
2-[2-(3,4-dichlorophenyl)-4-methylsulfonylbutyl]benzamide has a molecular weight of 400.33 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)-4-methylsulfonylbutyl]benzamide is sourced from PubChem (CID 67623192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).