1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine

C14H15BrN2O2S — CID 43448020

IUPAC1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCc1ccc(Nc2ccc(S(C)(=O)=O)cc2N)c(Br)c1
InChIInChI=1S/C14H15BrN2O2S/c1-9-3-5-13(11(15)7-9)17-14-6-4-10(8-12(14)16)20(2,18)19/h3-8,17H,16H2,1-2H3
InChIKeyLXEWDSMABJBQCS-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.49
Rot. Bonds3

About 1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine

1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 43448020) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine
PubChem CID43448020
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCc1ccc(Nc2ccc(S(C)(=O)=O)cc2N)c(Br)c1
InChIInChI=1S/C14H15BrN2O2S/c1-9-3-5-13(11(15)7-9)17-14-6-4-10(8-12(14)16)20(2,18)19/h3-8,17H,16H2,1-2H3
InChIKeyLXEWDSMABJBQCS-UHFFFAOYSA-N
XLogP3.49
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine (CID 43448020) is 1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine is Cc1ccc(Nc2ccc(S(C)(=O)=O)cc2N)c(Br)c1.
What is the InChIKey of 1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is LXEWDSMABJBQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-9-3-5-13(11(15)7-9)17-14-6-4-10(8-12(14)16)20(2,18)19/h3-8,17H,16H2,1-2H3.
What are the key properties of 1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine?
1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 355.26 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 43448020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).