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

C21H20FNO2S2 — CID 21036352

IUPACN-[(4-fluorophenyl)methyl]-4-methylsulfanyl-N-(4-methylsulfonylphenyl)aniline
SMILESCSc1ccc(N(Cc2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H20FNO2S2/c1-26-20-11-7-18(8-12-20)23(15-16-3-5-17(22)6-4-16)19-9-13-21(14-10-19)27(2,24)25/h3-14H,15H2,1-2H3
InChIKeyOADXAJJZHLDOQB-UHFFFAOYSA-N
MW401.53 g/mol
LogP5.29
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-4-methylsulfanyl-N-(4-methylsulfonylphenyl)aniline (PubChem CID 21036352) has the molecular formula C21H20FNO2S2 and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-methylsulfanyl-N-(4-methylsulfonylphenyl)aniline.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-methylsulfanyl-N-(4-methylsulfonylphenyl)aniline
PubChem CID21036352
Molecular FormulaC21H20FNO2S2
Molecular Weight401.53 g/mol
Exact Mass401.09
IUPAC NameN-[(4-fluorophenyl)methyl]-4-methylsulfanyl-N-(4-methylsulfonylphenyl)aniline
SMILESCSc1ccc(N(Cc2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H20FNO2S2/c1-26-20-11-7-18(8-12-20)23(15-16-3-5-17(22)6-4-16)19-9-13-21(14-10-19)27(2,24)25/h3-14H,15H2,1-2H3
InChIKeyOADXAJJZHLDOQB-UHFFFAOYSA-N
XLogP5.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-methylsulfanyl-N-(4-methylsulfonylphenyl)aniline?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-methylsulfanyl-N-(4-methylsulfonylphenyl)aniline (CID 21036352) is N-[(4-fluorophenyl)methyl]-4-methylsulfanyl-N-(4-methylsulfonylphenyl)aniline.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-methylsulfanyl-N-(4-methylsulfonylphenyl)aniline?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-methylsulfanyl-N-(4-methylsulfonylphenyl)aniline is CSc1ccc(N(Cc2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-methylsulfanyl-N-(4-methylsulfonylphenyl)aniline?
The InChIKey is OADXAJJZHLDOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2S2/c1-26-20-11-7-18(8-12-20)23(15-16-3-5-17(22)6-4-16)19-9-13-21(14-10-19)27(2,24)25/h3-14H,15H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-methylsulfanyl-N-(4-methylsulfonylphenyl)aniline?
N-[(4-fluorophenyl)methyl]-4-methylsulfanyl-N-(4-methylsulfonylphenyl)aniline has a molecular weight of 401.53 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-methylsulfanyl-N-(4-methylsulfonylphenyl)aniline is sourced from PubChem (CID 21036352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).