N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-(4-methylsulfonylphenyl)aniline

C21H20FNO4S2 — CID 22036192

IUPACN-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-(4-methylsulfonylphenyl)aniline
SMILESCS(=O)(=O)c1ccc(N(Cc2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H20FNO4S2/c1-28(24,25)20-11-7-18(8-12-20)23(15-16-3-5-17(22)6-4-16)19-9-13-21(14-10-19)29(2,26)27/h3-14H,15H2,1-2H3
InChIKeyJSQBQNITBBGYSU-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.97
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-(4-methylsulfonylphenyl)aniline

N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-(4-methylsulfonylphenyl)aniline (PubChem CID 22036192) has the molecular formula C21H20FNO4S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-(4-methylsulfonylphenyl)aniline.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-(4-methylsulfonylphenyl)aniline
PubChem CID22036192
Molecular FormulaC21H20FNO4S2
Molecular Weight433.53 g/mol
Exact Mass433.08
IUPAC NameN-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-(4-methylsulfonylphenyl)aniline
SMILESCS(=O)(=O)c1ccc(N(Cc2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H20FNO4S2/c1-28(24,25)20-11-7-18(8-12-20)23(15-16-3-5-17(22)6-4-16)19-9-13-21(14-10-19)29(2,26)27/h3-14H,15H2,1-2H3
InChIKeyJSQBQNITBBGYSU-UHFFFAOYSA-N
XLogP3.97
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-(4-methylsulfonylphenyl)aniline?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-(4-methylsulfonylphenyl)aniline (CID 22036192) is N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-(4-methylsulfonylphenyl)aniline.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-(4-methylsulfonylphenyl)aniline?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-(4-methylsulfonylphenyl)aniline is CS(=O)(=O)c1ccc(N(Cc2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-(4-methylsulfonylphenyl)aniline?
The InChIKey is JSQBQNITBBGYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S2/c1-28(24,25)20-11-7-18(8-12-20)23(15-16-3-5-17(22)6-4-16)19-9-13-21(14-10-19)29(2,26)27/h3-14H,15H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-(4-methylsulfonylphenyl)aniline?
N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-(4-methylsulfonylphenyl)aniline has a molecular weight of 433.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-(4-methylsulfonylphenyl)aniline is sourced from PubChem (CID 22036192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).