N-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline

C15H16BrNO2S — CID 43234751

IUPACN-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline
SMILESCc1ccc(S(C)(=O)=O)cc1NCc1cccc(Br)c1
InChIInChI=1S/C15H16BrNO2S/c1-11-6-7-14(20(2,18)19)9-15(11)17-10-12-4-3-5-13(16)8-12/h3-9,17H,10H2,1-2H3
InChIKeyVZEUJQGWRAQPMI-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.77
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline

N-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline (PubChem CID 43234751) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline
PubChem CID43234751
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC NameN-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline
SMILESCc1ccc(S(C)(=O)=O)cc1NCc1cccc(Br)c1
InChIInChI=1S/C15H16BrNO2S/c1-11-6-7-14(20(2,18)19)9-15(11)17-10-12-4-3-5-13(16)8-12/h3-9,17H,10H2,1-2H3
InChIKeyVZEUJQGWRAQPMI-UHFFFAOYSA-N
XLogP3.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 105401189
N-[(3-bromo-4-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 83232437
N-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 63644519
4-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol
CID 43685118
N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 103696975
3-bromo-N-[(3-bromophenyl)methyl]-2-methylaniline
CID 107630044
2-chloro-N-[(3-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682081
3-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol
CID 61317456
2-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43685075
N-[(3-bromophenyl)methyl]-4,5-dimethoxy-2-methylaniline
CID 43230231
N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717602
5-[(3-bromophenyl)methylamino]-N,2-dimethylbenzenesulfonamide
CID 43717493

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline (CID 43234751) is N-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline is Cc1ccc(S(C)(=O)=O)cc1NCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline?
The InChIKey is VZEUJQGWRAQPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-11-6-7-14(20(2,18)19)9-15(11)17-10-12-4-3-5-13(16)8-12/h3-9,17H,10H2,1-2H3.
What are the key properties of N-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline?
N-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline has a molecular weight of 354.27 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline is sourced from PubChem (CID 43234751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).