N-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine

C14H15BrN2O2S — CID 104796856

IUPACN-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
SMILESCS(=O)(=O)c1ccc(CNCc2cncc(Br)c2)cc1
InChIInChI=1S/C14H15BrN2O2S/c1-20(18,19)14-4-2-11(3-5-14)7-16-8-12-6-13(15)10-17-9-12/h2-6,9-10,16H,7-8H2,1H3
InChIKeyMTHNAJXWROZTNP-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.54
Rot. Bonds5

About N-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine

N-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine (PubChem CID 104796856) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine.

Molecular Properties

Compound NameN-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
PubChem CID104796856
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC NameN-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
SMILESCS(=O)(=O)c1ccc(CNCc2cncc(Br)c2)cc1
InChIInChI=1S/C14H15BrN2O2S/c1-20(18,19)14-4-2-11(3-5-14)7-16-8-12-6-13(15)10-17-9-12/h2-6,9-10,16H,7-8H2,1H3
InChIKeyMTHNAJXWROZTNP-UHFFFAOYSA-N
XLogP2.54
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-3-pyridinyl)methyl]-1-pyridin-4-ylmethanamine
CID 115745327
N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
CID 104796774
N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide
CID 59534656
N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 47331653
N-[3-[(5-bromo-3-pyridinyl)methylamino]propyl]methanesulfonamide
CID 104856887
N-[(3,4-dichlorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 48563474
N-[(5-bromo-3-pyridinyl)methyl]-1-(3-methylphenyl)methanamine
CID 104796752
N-[(2-bromo-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 61068734
N-[(5-bromo-3-pyridinyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 113454158
4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 3774479
3-bromo-N-[(4-methylsulfonylphenyl)methyl]pyridin-4-amine
CID 104776984
1-[(5-bromo-3-pyridinyl)methylamino]-2-methylpropan-2-ol
CID 104796974

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
The IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine (CID 104796856) is N-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine.
What is the SMILES notation for N-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
The canonical SMILES for N-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine is CS(=O)(=O)c1ccc(CNCc2cncc(Br)c2)cc1.
What is the InChIKey of N-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
The InChIKey is MTHNAJXWROZTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-20(18,19)14-4-2-11(3-5-14)7-16-8-12-6-13(15)10-17-9-12/h2-6,9-10,16H,7-8H2,1H3.
What are the key properties of N-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
N-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine has a molecular weight of 355.26 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 104796856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).