5-chloro-N-[(2,3-difluorophenyl)methyl]-2-(methylsulfonylmethyl)aniline

C15H14ClF2NO2S — CID 71978012

IUPAC5-chloro-N-[(2,3-difluorophenyl)methyl]-2-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1ccc(Cl)cc1NCc1cccc(F)c1F
InChIInChI=1S/C15H14ClF2NO2S/c1-22(20,21)9-11-5-6-12(16)7-14(11)19-8-10-3-2-4-13(17)15(10)18/h2-7,19H,8-9H2,1H3
InChIKeyJDJTWKMATMIMOY-UHFFFAOYSA-N
MW345.80 g/mol
LogP3.77
Rot. Bonds5

About 5-chloro-N-[(2,3-difluorophenyl)methyl]-2-(methylsulfonylmethyl)aniline

5-chloro-N-[(2,3-difluorophenyl)methyl]-2-(methylsulfonylmethyl)aniline (PubChem CID 71978012) has the molecular formula C15H14ClF2NO2S and a molecular weight of 345.80 g/mol. Its IUPAC name is 5-chloro-N-[(2,3-difluorophenyl)methyl]-2-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound Name5-chloro-N-[(2,3-difluorophenyl)methyl]-2-(methylsulfonylmethyl)aniline
PubChem CID71978012
Molecular FormulaC15H14ClF2NO2S
Molecular Weight345.80 g/mol
Exact Mass345.04
IUPAC Name5-chloro-N-[(2,3-difluorophenyl)methyl]-2-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1ccc(Cl)cc1NCc1cccc(F)c1F
InChIInChI=1S/C15H14ClF2NO2S/c1-22(20,21)9-11-5-6-12(16)7-14(11)19-8-10-3-2-4-13(17)15(10)18/h2-7,19H,8-9H2,1H3
InChIKeyJDJTWKMATMIMOY-UHFFFAOYSA-N
XLogP3.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,3-difluorophenyl)methyl]-2-(methylsulfonylmethyl)aniline?
The IUPAC name of 5-chloro-N-[(2,3-difluorophenyl)methyl]-2-(methylsulfonylmethyl)aniline (CID 71978012) is 5-chloro-N-[(2,3-difluorophenyl)methyl]-2-(methylsulfonylmethyl)aniline.
What is the SMILES notation for 5-chloro-N-[(2,3-difluorophenyl)methyl]-2-(methylsulfonylmethyl)aniline?
The canonical SMILES for 5-chloro-N-[(2,3-difluorophenyl)methyl]-2-(methylsulfonylmethyl)aniline is CS(=O)(=O)Cc1ccc(Cl)cc1NCc1cccc(F)c1F.
What is the InChIKey of 5-chloro-N-[(2,3-difluorophenyl)methyl]-2-(methylsulfonylmethyl)aniline?
The InChIKey is JDJTWKMATMIMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2NO2S/c1-22(20,21)9-11-5-6-12(16)7-14(11)19-8-10-3-2-4-13(17)15(10)18/h2-7,19H,8-9H2,1H3.
What are the key properties of 5-chloro-N-[(2,3-difluorophenyl)methyl]-2-(methylsulfonylmethyl)aniline?
5-chloro-N-[(2,3-difluorophenyl)methyl]-2-(methylsulfonylmethyl)aniline has a molecular weight of 345.80 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,3-difluorophenyl)methyl]-2-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 71978012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).