N-[(2,5-dichlorophenyl)methyl]-2-(methylsulfonylmethyl)aniline

C15H15Cl2NO2S — CID 71997960

IUPACN-[(2,5-dichlorophenyl)methyl]-2-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1ccccc1NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H15Cl2NO2S/c1-21(19,20)10-11-4-2-3-5-15(11)18-9-12-8-13(16)6-7-14(12)17/h2-8,18H,9-10H2,1H3
InChIKeyALUBRFJMSXCYAL-UHFFFAOYSA-N
MW344.26 g/mol
LogP4.15
Rot. Bonds5

About N-[(2,5-dichlorophenyl)methyl]-2-(methylsulfonylmethyl)aniline

N-[(2,5-dichlorophenyl)methyl]-2-(methylsulfonylmethyl)aniline (PubChem CID 71997960) has the molecular formula C15H15Cl2NO2S and a molecular weight of 344.26 g/mol. Its IUPAC name is N-[(2,5-dichlorophenyl)methyl]-2-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound NameN-[(2,5-dichlorophenyl)methyl]-2-(methylsulfonylmethyl)aniline
PubChem CID71997960
Molecular FormulaC15H15Cl2NO2S
Molecular Weight344.26 g/mol
Exact Mass343.02
IUPAC NameN-[(2,5-dichlorophenyl)methyl]-2-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1ccccc1NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H15Cl2NO2S/c1-21(19,20)10-11-4-2-3-5-15(11)18-9-12-8-13(16)6-7-14(12)17/h2-8,18H,9-10H2,1H3
InChIKeyALUBRFJMSXCYAL-UHFFFAOYSA-N
XLogP4.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dichlorophenyl)methyl]-2-(methylsulfonylmethyl)aniline?
The IUPAC name of N-[(2,5-dichlorophenyl)methyl]-2-(methylsulfonylmethyl)aniline (CID 71997960) is N-[(2,5-dichlorophenyl)methyl]-2-(methylsulfonylmethyl)aniline.
What is the SMILES notation for N-[(2,5-dichlorophenyl)methyl]-2-(methylsulfonylmethyl)aniline?
The canonical SMILES for N-[(2,5-dichlorophenyl)methyl]-2-(methylsulfonylmethyl)aniline is CS(=O)(=O)Cc1ccccc1NCc1cc(Cl)ccc1Cl.
What is the InChIKey of N-[(2,5-dichlorophenyl)methyl]-2-(methylsulfonylmethyl)aniline?
The InChIKey is ALUBRFJMSXCYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO2S/c1-21(19,20)10-11-4-2-3-5-15(11)18-9-12-8-13(16)6-7-14(12)17/h2-8,18H,9-10H2,1H3.
What are the key properties of N-[(2,5-dichlorophenyl)methyl]-2-(methylsulfonylmethyl)aniline?
N-[(2,5-dichlorophenyl)methyl]-2-(methylsulfonylmethyl)aniline has a molecular weight of 344.26 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dichlorophenyl)methyl]-2-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 71997960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).