3-bromo-N-[(4-methylsulfonylphenyl)methyl]pyridin-4-amine

C13H13BrN2O2S — CID 104776984

IUPAC3-bromo-N-[(4-methylsulfonylphenyl)methyl]pyridin-4-amine
SMILESCS(=O)(=O)c1ccc(CNc2ccncc2Br)cc1
InChIInChI=1S/C13H13BrN2O2S/c1-19(17,18)11-4-2-10(3-5-11)8-16-13-6-7-15-9-12(13)14/h2-7,9H,8H2,1H3,(H,15,16)
InChIKeyUANKIDQEZYVFRX-UHFFFAOYSA-N
MW341.23 g/mol
LogP2.86
Rot. Bonds4

About 3-bromo-N-[(4-methylsulfonylphenyl)methyl]pyridin-4-amine

3-bromo-N-[(4-methylsulfonylphenyl)methyl]pyridin-4-amine (PubChem CID 104776984) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 3-bromo-N-[(4-methylsulfonylphenyl)methyl]pyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-[(4-methylsulfonylphenyl)methyl]pyridin-4-amine
PubChem CID104776984
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name3-bromo-N-[(4-methylsulfonylphenyl)methyl]pyridin-4-amine
SMILESCS(=O)(=O)c1ccc(CNc2ccncc2Br)cc1
InChIInChI=1S/C13H13BrN2O2S/c1-19(17,18)11-4-2-10(3-5-11)8-16-13-6-7-15-9-12(13)14/h2-7,9H,8H2,1H3,(H,15,16)
InChIKeyUANKIDQEZYVFRX-UHFFFAOYSA-N
XLogP2.86
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(3-bromo-4-pyridinyl)amino]ethyl]methanesulfonamide
CID 104776803
3-bromo-N-[(3,4-difluorophenyl)methyl]pyridin-4-amine
CID 113452020
N-[(4-methylsulfonylphenyl)methyl]pyridin-2-amine
CID 47280586
N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 133292918
N-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 104796856
4-bromo-N-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-amine
CID 79399756
N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 105401189
N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717602
3-bromo-N-[(5-methylthiophen-2-yl)methyl]pyridin-4-amine
CID 104776991
N-[(4-methylsulfonylphenyl)methyl]formamide
CID 64992052
4-methyl-2-N-[(4-methylsulfonylphenyl)methyl]pyridine-2,5-diamine
CID 79175645
2-[(4-methylsulfonylphenyl)methylamino]benzoic acid
CID 62232382

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-methylsulfonylphenyl)methyl]pyridin-4-amine?
The IUPAC name of 3-bromo-N-[(4-methylsulfonylphenyl)methyl]pyridin-4-amine (CID 104776984) is 3-bromo-N-[(4-methylsulfonylphenyl)methyl]pyridin-4-amine.
What is the SMILES notation for 3-bromo-N-[(4-methylsulfonylphenyl)methyl]pyridin-4-amine?
The canonical SMILES for 3-bromo-N-[(4-methylsulfonylphenyl)methyl]pyridin-4-amine is CS(=O)(=O)c1ccc(CNc2ccncc2Br)cc1.
What is the InChIKey of 3-bromo-N-[(4-methylsulfonylphenyl)methyl]pyridin-4-amine?
The InChIKey is UANKIDQEZYVFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-19(17,18)11-4-2-10(3-5-11)8-16-13-6-7-15-9-12(13)14/h2-7,9H,8H2,1H3,(H,15,16).
What are the key properties of 3-bromo-N-[(4-methylsulfonylphenyl)methyl]pyridin-4-amine?
3-bromo-N-[(4-methylsulfonylphenyl)methyl]pyridin-4-amine has a molecular weight of 341.23 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-methylsulfonylphenyl)methyl]pyridin-4-amine is sourced from PubChem (CID 104776984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).