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

C16H18BrNO2S — CID 105401189

IUPACN-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
SMILESCc1ccc(CNc2cc(S(C)(=O)=O)ccc2C)cc1Br
InChIInChI=1S/C16H18BrNO2S/c1-11-4-6-13(8-15(11)17)10-18-16-9-14(21(3,19)20)7-5-12(16)2/h4-9,18H,10H2,1-3H3
InChIKeyRCASWKJRHJDWGV-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.08
Rot. Bonds4

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

N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline (PubChem CID 105401189) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
PubChem CID105401189
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
SMILESCc1ccc(CNc2cc(S(C)(=O)=O)ccc2C)cc1Br
InChIInChI=1S/C16H18BrNO2S/c1-11-4-6-13(8-15(11)17)10-18-16-9-14(21(3,19)20)7-5-12(16)2/h4-9,18H,10H2,1-3H3
InChIKeyRCASWKJRHJDWGV-UHFFFAOYSA-N
XLogP4.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.08
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-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 43234751
N-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 63644519
4-[(2-methyl-5-methylsulfonylanilino)methyl]benzene-1,2-diol
CID 43685118
3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
CID 81432174
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline
CID 43682144
N-[3-[(3-bromo-4-methylphenyl)methylamino]-4-methylphenyl]acetamide
CID 115876077
2-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43685075
N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 103696975
N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 106816403
N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717602
N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 133292918

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline (CID 105401189) is N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline is Cc1ccc(CNc2cc(S(C)(=O)=O)ccc2C)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline?
The InChIKey is RCASWKJRHJDWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-11-4-6-13(8-15(11)17)10-18-16-9-14(21(3,19)20)7-5-12(16)2/h4-9,18H,10H2,1-3H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline?
N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline has a molecular weight of 368.30 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline is sourced from PubChem (CID 105401189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).