N-benzyl-2-fluoro-N-methyl-4-methylsulfonylaniline

C15H16FNO2S — CID 3874666

IUPACN-benzyl-2-fluoro-N-methyl-4-methylsulfonylaniline
SMILESCN(Cc1ccccc1)c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C15H16FNO2S/c1-17(11-12-6-4-3-5-7-12)15-9-8-13(10-14(15)16)20(2,18)19/h3-10H,11H2,1-2H3
InChIKeySPTFXWLSXDCECK-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.87
Rot. Bonds4

About N-benzyl-2-fluoro-N-methyl-4-methylsulfonylaniline

N-benzyl-2-fluoro-N-methyl-4-methylsulfonylaniline (PubChem CID 3874666) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is N-benzyl-2-fluoro-N-methyl-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-benzyl-2-fluoro-N-methyl-4-methylsulfonylaniline
PubChem CID3874666
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC NameN-benzyl-2-fluoro-N-methyl-4-methylsulfonylaniline
SMILESCN(Cc1ccccc1)c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C15H16FNO2S/c1-17(11-12-6-4-3-5-7-12)15-9-8-13(10-14(15)16)20(2,18)19/h3-10H,11H2,1-2H3
InChIKeySPTFXWLSXDCECK-UHFFFAOYSA-N
XLogP2.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2,4-difluoro-N-methylaniline
CID 110454539
N-methyl-N-[(4-methylphenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 17424726
N-[[3-(dimethylamino)phenyl]methyl]-N-methyl-2,4-bis(methylsulfonyl)aniline
CID 133385906
N-benzyl-4-[1-(ethylamino)ethyl]-2-fluoro-N-methylaniline
CID 43284102
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
1-(2-fluoro-4-methylsulfonylphenyl)pyrrole
CID 141213908
trifluoro-(2-fluoro-4-methylsulfonylphenyl)boranuide
CID 124706262
1-N-benzyl-1-N-methyl-2-N-(4-methylsulfonylphenyl)propane-1,2-diamine
CID 133452642
2-(2-fluoro-N-methylanilino)-1-(4-methylsulfonylphenyl)ethanol
CID 110924112
1-N-benzyl-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66079317
2-[2-[benzyl(methyl)amino]anilino]-N-(4-methylsulfonylphenyl)acetamide
CID 60609393
6-[benzyl(methyl)amino]-3-methyl-1-[(4-methylsulfonylphenyl)methyl]pyrimidine-2,4-dione
CID 3916666

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-fluoro-N-methyl-4-methylsulfonylaniline?
The IUPAC name of N-benzyl-2-fluoro-N-methyl-4-methylsulfonylaniline (CID 3874666) is N-benzyl-2-fluoro-N-methyl-4-methylsulfonylaniline.
What is the SMILES notation for N-benzyl-2-fluoro-N-methyl-4-methylsulfonylaniline?
The canonical SMILES for N-benzyl-2-fluoro-N-methyl-4-methylsulfonylaniline is CN(Cc1ccccc1)c1ccc(S(C)(=O)=O)cc1F.
What is the InChIKey of N-benzyl-2-fluoro-N-methyl-4-methylsulfonylaniline?
The InChIKey is SPTFXWLSXDCECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-17(11-12-6-4-3-5-7-12)15-9-8-13(10-14(15)16)20(2,18)19/h3-10H,11H2,1-2H3.
What are the key properties of N-benzyl-2-fluoro-N-methyl-4-methylsulfonylaniline?
N-benzyl-2-fluoro-N-methyl-4-methylsulfonylaniline has a molecular weight of 293.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-fluoro-N-methyl-4-methylsulfonylaniline is sourced from PubChem (CID 3874666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).