2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline

C14H14BrNO2S — CID 81192578

IUPAC2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline
SMILESCc1ccc(S(=O)(=O)Cc2ccc(Br)cc2)c(N)c1
InChIInChI=1S/C14H14BrNO2S/c1-10-2-7-14(13(16)8-10)19(17,18)9-11-3-5-12(15)6-4-11/h2-8H,9,16H2,1H3
InChIKeyDMCCCAOOOHJARJ-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.31
Rot. Bonds3

About 2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline

2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline (PubChem CID 81192578) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline
PubChem CID81192578
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline
SMILESCc1ccc(S(=O)(=O)Cc2ccc(Br)cc2)c(N)c1
InChIInChI=1S/C14H14BrNO2S/c1-10-2-7-14(13(16)8-10)19(17,18)9-11-3-5-12(15)6-4-11/h2-8H,9,16H2,1H3
InChIKeyDMCCCAOOOHJARJ-UHFFFAOYSA-N
XLogP3.31
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline
CID 81184257
2-[(4-bromophenyl)methylsulfonyl]-4-methylaniline
CID 81183054
2-[(3,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81192314
5-bromo-2-[(3,5-dimethylphenyl)methylsulfonyl]aniline
CID 81185457
4-[(2-amino-4-methylphenyl)sulfonylmethyl]benzamide
CID 81184173
4-bromo-2-[(4-bromophenyl)methylsulfonyl]aniline
CID 81206525
2-amino-N-[(4-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide
CID 61107779
2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81193184
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
CID 2996005
2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline
CID 81193072
2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline
CID 81192579
4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 81191591

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline?
The IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline (CID 81192578) is 2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline is Cc1ccc(S(=O)(=O)Cc2ccc(Br)cc2)c(N)c1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline?
The InChIKey is DMCCCAOOOHJARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-10-2-7-14(13(16)8-10)19(17,18)9-11-3-5-12(15)6-4-11/h2-8H,9,16H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline?
2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline has a molecular weight of 340.24 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline is sourced from PubChem (CID 81192578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).