N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline

C15H15ClFNO2S — CID 106816403

IUPACN-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
SMILESCc1ccc(CNc2cc(S(C)(=O)=O)ccc2F)cc1Cl
InChIInChI=1S/C15H15ClFNO2S/c1-10-3-4-11(7-13(10)16)9-18-15-8-12(21(2,19)20)5-6-14(15)17/h3-8,18H,9H2,1-2H3
InChIKeyWNUBJZGVFFBXAA-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.80
Rot. Bonds4

About N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline

N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline (PubChem CID 106816403) has the molecular formula C15H15ClFNO2S and a molecular weight of 327.81 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
PubChem CID106816403
Molecular FormulaC15H15ClFNO2S
Molecular Weight327.81 g/mol
Exact Mass327.05
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
SMILESCc1ccc(CNc2cc(S(C)(=O)=O)ccc2F)cc1Cl
InChIInChI=1S/C15H15ClFNO2S/c1-10-3-4-11(7-13(10)16)9-18-15-8-12(21(2,19)20)5-6-14(15)17/h3-8,18H,9H2,1-2H3
InChIKeyWNUBJZGVFFBXAA-UHFFFAOYSA-N
XLogP3.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 63644519
N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717610
N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717602
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline
CID 43682144
N-[(3-bromo-4-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 83232437
2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62760465
2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682080
N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 105401189
2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline
CID 43682077
4-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol
CID 43685118
2-chloro-N-[(3-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682081
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline
CID 106816332

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline (CID 106816403) is N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline is Cc1ccc(CNc2cc(S(C)(=O)=O)ccc2F)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline?
The InChIKey is WNUBJZGVFFBXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO2S/c1-10-3-4-11(7-13(10)16)9-18-15-8-12(21(2,19)20)5-6-14(15)17/h3-8,18H,9H2,1-2H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline?
N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline has a molecular weight of 327.81 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline is sourced from PubChem (CID 106816403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).