N-[(4-methylsulfanylphenyl)methyl]-2-methylsulfonylaniline

C15H17NO2S2 — CID 43724594

IUPACN-[(4-methylsulfanylphenyl)methyl]-2-methylsulfonylaniline
SMILESCSc1ccc(CNc2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C15H17NO2S2/c1-19-13-9-7-12(8-10-13)11-16-14-5-3-4-6-15(14)20(2,17)18/h3-10,16H,11H2,1-2H3
InChIKeyNKGKHRSUUXKXSG-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.42
Rot. Bonds5

About N-[(4-methylsulfanylphenyl)methyl]-2-methylsulfonylaniline

N-[(4-methylsulfanylphenyl)methyl]-2-methylsulfonylaniline (PubChem CID 43724594) has the molecular formula C15H17NO2S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-2-methylsulfonylaniline
PubChem CID43724594
Molecular FormulaC15H17NO2S2
Molecular Weight307.44 g/mol
Exact Mass307.07
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-2-methylsulfonylaniline
SMILESCSc1ccc(CNc2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C15H17NO2S2/c1-19-13-9-7-12(8-10-13)11-16-14-5-3-4-6-15(14)20(2,17)18/h3-10,16H,11H2,1-2H3
InChIKeyNKGKHRSUUXKXSG-UHFFFAOYSA-N
XLogP3.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-2-methylsulfonylaniline?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-2-methylsulfonylaniline (CID 43724594) is N-[(4-methylsulfanylphenyl)methyl]-2-methylsulfonylaniline.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-2-methylsulfonylaniline?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-2-methylsulfonylaniline is CSc1ccc(CNc2ccccc2S(C)(=O)=O)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-2-methylsulfonylaniline?
The InChIKey is NKGKHRSUUXKXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S2/c1-19-13-9-7-12(8-10-13)11-16-14-5-3-4-6-15(14)20(2,17)18/h3-10,16H,11H2,1-2H3.
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-2-methylsulfonylaniline?
N-[(4-methylsulfanylphenyl)methyl]-2-methylsulfonylaniline has a molecular weight of 307.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-2-methylsulfonylaniline is sourced from PubChem (CID 43724594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).