[4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine

C15H16BrNO2S — CID 114486162

IUPAC[4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine
SMILESCc1cc(CN)ccc1CS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C15H16BrNO2S/c1-11-7-12(9-17)5-6-13(11)10-20(18,19)15-4-2-3-14(16)8-15/h2-8H,9-10,17H2,1H3
InChIKeyLYIATUROYABXBJ-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.19
Rot. Bonds4

About [4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine

[4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine (PubChem CID 114486162) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is [4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine.

Molecular Properties

Compound Name[4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine
PubChem CID114486162
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name[4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine
SMILESCc1cc(CN)ccc1CS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C15H16BrNO2S/c1-11-7-12(9-17)5-6-13(11)10-20(18,19)15-4-2-3-14(16)8-15/h2-8H,9-10,17H2,1H3
InChIKeyLYIATUROYABXBJ-UHFFFAOYSA-N
XLogP3.19
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine?
The IUPAC name of [4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine (CID 114486162) is [4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine.
What is the SMILES notation for [4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine?
The canonical SMILES for [4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine is Cc1cc(CN)ccc1CS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of [4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine?
The InChIKey is LYIATUROYABXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-11-7-12(9-17)5-6-13(11)10-20(18,19)15-4-2-3-14(16)8-15/h2-8H,9-10,17H2,1H3.
What are the key properties of [4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine?
[4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine has a molecular weight of 354.27 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine is sourced from PubChem (CID 114486162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).