3-[(2-bromophenyl)sulfonylmethyl]aniline

C13H12BrNO2S — CID 43382276

IUPAC3-[(2-bromophenyl)sulfonylmethyl]aniline
SMILESNc1cccc(CS(=O)(=O)c2ccccc2Br)c1
InChIInChI=1S/C13H12BrNO2S/c14-12-6-1-2-7-13(12)18(16,17)9-10-4-3-5-11(15)8-10/h1-8H,9,15H2
InChIKeySYHCYPONXTXOJG-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.01
Rot. Bonds3

About 3-[(2-bromophenyl)sulfonylmethyl]aniline

3-[(2-bromophenyl)sulfonylmethyl]aniline (PubChem CID 43382276) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 3-[(2-bromophenyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name3-[(2-bromophenyl)sulfonylmethyl]aniline
PubChem CID43382276
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name3-[(2-bromophenyl)sulfonylmethyl]aniline
SMILESNc1cccc(CS(=O)(=O)c2ccccc2Br)c1
InChIInChI=1S/C13H12BrNO2S/c14-12-6-1-2-7-13(12)18(16,17)9-10-4-3-5-11(15)8-10/h1-8H,9,15H2
InChIKeySYHCYPONXTXOJG-UHFFFAOYSA-N
XLogP3.01
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.01
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-[(2-bromophenyl)sulfonylmethyl]-2-pyridinyl]methanamine
CID 64697399
3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile
CID 82834024
3-(2-bromophenyl)sulfonylaniline
CID 125425326
1-(3-aminophenyl)-N-[1-(2-bromophenyl)ethyl]methanesulfonamide
CID 61113097
3-[(4-fluorophenyl)sulfonylmethyl]aniline
CID 43382293
3-[(4-methylphenyl)sulfonylmethyl]aniline
CID 43382291
3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline
CID 81190401
4-bromo-2-[(3-bromophenyl)methylsulfonyl]aniline
CID 81207588
4-[(2-bromophenyl)sulfonylmethyl]benzoic acid
CID 43090958
3-chloro-4-[(3-chlorophenyl)methylsulfonyl]aniline
CID 81182717
2-[(3-aminophenyl)methylsulfonylamino]acetamide
CID 43255729
1-bromo-2-(chloromethylsulfonyl)benzene
CID 13279454

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)sulfonylmethyl]aniline?
The IUPAC name of 3-[(2-bromophenyl)sulfonylmethyl]aniline (CID 43382276) is 3-[(2-bromophenyl)sulfonylmethyl]aniline.
What is the SMILES notation for 3-[(2-bromophenyl)sulfonylmethyl]aniline?
The canonical SMILES for 3-[(2-bromophenyl)sulfonylmethyl]aniline is Nc1cccc(CS(=O)(=O)c2ccccc2Br)c1.
What is the InChIKey of 3-[(2-bromophenyl)sulfonylmethyl]aniline?
The InChIKey is SYHCYPONXTXOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c14-12-6-1-2-7-13(12)18(16,17)9-10-4-3-5-11(15)8-10/h1-8H,9,15H2.
What are the key properties of 3-[(2-bromophenyl)sulfonylmethyl]aniline?
3-[(2-bromophenyl)sulfonylmethyl]aniline has a molecular weight of 326.22 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)sulfonylmethyl]aniline is sourced from PubChem (CID 43382276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).