[3-(4-bromophenyl)sulfonylphenyl]methanamine

C13H12BrNO2S — CID 117036591

IUPAC[3-(4-bromophenyl)sulfonylphenyl]methanamine
SMILESNCc1cccc(S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C13H12BrNO2S/c14-11-4-6-12(7-5-11)18(16,17)13-3-1-2-10(8-13)9-15/h1-8H,9,15H2
InChIKeyPUIGGRHGTCLCEG-UHFFFAOYSA-N
MW326.22 g/mol
LogP2.74
Rot. Bonds3

About [3-(4-bromophenyl)sulfonylphenyl]methanamine

[3-(4-bromophenyl)sulfonylphenyl]methanamine (PubChem CID 117036591) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is [3-(4-bromophenyl)sulfonylphenyl]methanamine.

Molecular Properties

Compound Name[3-(4-bromophenyl)sulfonylphenyl]methanamine
PubChem CID117036591
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name[3-(4-bromophenyl)sulfonylphenyl]methanamine
SMILESNCc1cccc(S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C13H12BrNO2S/c14-11-4-6-12(7-5-11)18(16,17)13-3-1-2-10(8-13)9-15/h1-8H,9,15H2
InChIKeyPUIGGRHGTCLCEG-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-methylphenyl)sulfonylphenyl]methanamine
CID 117036589
[3-(2-fluoroethylsulfonyl)phenyl]methanamine
CID 84682681
(3-propylsulfonylphenyl)methanamine
CID 83926717
[3-(2,2-difluoropropylsulfonyl)phenyl]methanamine
CID 84706979
(3-bromophenyl)methanamine;hydroiodide
CID 175169219
1-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909
acetic acid;(3-methylsulfonylphenyl)methanamine
CID 86081139
[3-(3-fluoropropylsulfonyl)phenyl]methanamine
CID 84694590
magnesium;(3-bromophenyl)methanamine;dibromide
CID 174355920
3-(aminomethyl)-N-(2-bromo-3-methylphenyl)benzenesulfonamide
CID 106073882
[4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine
CID 64696775
3-(aminomethyl)-N,N-dipropylbenzenesulfonamide
CID 16791515

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)sulfonylphenyl]methanamine?
The IUPAC name of [3-(4-bromophenyl)sulfonylphenyl]methanamine (CID 117036591) is [3-(4-bromophenyl)sulfonylphenyl]methanamine.
What is the SMILES notation for [3-(4-bromophenyl)sulfonylphenyl]methanamine?
The canonical SMILES for [3-(4-bromophenyl)sulfonylphenyl]methanamine is NCc1cccc(S(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of [3-(4-bromophenyl)sulfonylphenyl]methanamine?
The InChIKey is PUIGGRHGTCLCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c14-11-4-6-12(7-5-11)18(16,17)13-3-1-2-10(8-13)9-15/h1-8H,9,15H2.
What are the key properties of [3-(4-bromophenyl)sulfonylphenyl]methanamine?
[3-(4-bromophenyl)sulfonylphenyl]methanamine has a molecular weight of 326.22 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)sulfonylphenyl]methanamine is sourced from PubChem (CID 117036591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).