N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline

C15H15BrClNO2S — CID 103696975

IUPACN-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline
SMILESCc1ccc(S(C)(=O)=O)cc1NCc1cc(Br)ccc1Cl
InChIInChI=1S/C15H15BrClNO2S/c1-10-3-5-13(21(2,19)20)8-15(10)18-9-11-7-12(16)4-6-14(11)17/h3-8,18H,9H2,1-2H3
InChIKeyZUGKIXBUQFBSFI-UHFFFAOYSA-N
MW388.71 g/mol
LogP4.43
Rot. Bonds4

About N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline

N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline (PubChem CID 103696975) has the molecular formula C15H15BrClNO2S and a molecular weight of 388.71 g/mol. Its IUPAC name is N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline
PubChem CID103696975
Molecular FormulaC15H15BrClNO2S
Molecular Weight388.71 g/mol
Exact Mass386.97
IUPAC NameN-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline
SMILESCc1ccc(S(C)(=O)=O)cc1NCc1cc(Br)ccc1Cl
InChIInChI=1S/C15H15BrClNO2S/c1-10-3-5-13(21(2,19)20)8-15(10)18-9-11-7-12(16)4-6-14(11)17/h3-8,18H,9H2,1-2H3
InChIKeyZUGKIXBUQFBSFI-UHFFFAOYSA-N
XLogP4.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.71
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 83232437
N-[(5-bromo-2-chlorophenyl)methyl]-5-fluoro-2-methylaniline
CID 114076385
N-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 43234751
2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfonylaniline
CID 43682068
5-bromo-N-[(2-chlorophenyl)methyl]-2-methylaniline
CID 43729443
3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
CID 43744162
N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 105401189
3-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol
CID 61317456
3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide
CID 78841896
2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682080
N-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 63644519
N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 51271206

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline?
The IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline (CID 103696975) is N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline.
What is the SMILES notation for N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline?
The canonical SMILES for N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline is Cc1ccc(S(C)(=O)=O)cc1NCc1cc(Br)ccc1Cl.
What is the InChIKey of N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline?
The InChIKey is ZUGKIXBUQFBSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO2S/c1-10-3-5-13(21(2,19)20)8-15(10)18-9-11-7-12(16)4-6-14(11)17/h3-8,18H,9H2,1-2H3.
What are the key properties of N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline?
N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline has a molecular weight of 388.71 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline is sourced from PubChem (CID 103696975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).