3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline

C14H14BrNO2S — CID 81190401

IUPAC3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline
SMILESCc1c(N)cccc1S(=O)(=O)Cc1cccc(Br)c1
InChIInChI=1S/C14H14BrNO2S/c1-10-13(16)6-3-7-14(10)19(17,18)9-11-4-2-5-12(15)8-11/h2-8H,9,16H2,1H3
InChIKeyHNSCAQPSIMIZAW-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.31
Rot. Bonds3

About 3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline

3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline (PubChem CID 81190401) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline
PubChem CID81190401
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline
SMILESCc1c(N)cccc1S(=O)(=O)Cc1cccc(Br)c1
InChIInChI=1S/C14H14BrNO2S/c1-10-13(16)6-3-7-14(10)19(17,18)9-11-4-2-5-12(15)8-11/h2-8H,9,16H2,1H3
InChIKeyHNSCAQPSIMIZAW-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

4-bromo-2-[(3-bromophenyl)methylsulfonyl]aniline
CID 81207588
3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline
CID 81190970
2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline
CID 81207392
3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline
CID 81191691
4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline
CID 81187894
2-methyl-3-(thiophen-2-ylmethylsulfonyl)aniline
CID 81190653
2-methyl-3-(3-phenylpropylsulfonyl)aniline
CID 81190311
3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide
CID 79885294
3-[(2-bromophenyl)sulfonylmethyl]aniline
CID 43382276
2-(3-amino-2-methylphenyl)sulfonylacetonitrile
CID 81190225
5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline
CID 81184257
3-[(3-bromophenyl)methoxy]-2-methylaniline
CID 43437900

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline?
The IUPAC name of 3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline (CID 81190401) is 3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline is Cc1c(N)cccc1S(=O)(=O)Cc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline?
The InChIKey is HNSCAQPSIMIZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-10-13(16)6-3-7-14(10)19(17,18)9-11-4-2-5-12(15)8-11/h2-8H,9,16H2,1H3.
What are the key properties of 3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline?
3-[(3-bromophenyl)methylsulfonyl]-2-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 3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline is sourced from PubChem (CID 81190401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).