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

BM-960102
CID 819349
4-(4-Methylanilino)pyridine-3-sulfonamide
CID 819340
4-bromo-N-[2-(dimethylamino)-2-pyridin-3-ylethyl]benzenesulfonamide
CID 3244120
4-[2-(4-Sulfamoylphenyl)ethylamino]-3-pyridinosulfonamide
CID 46704079
4-[(2-Phenylethyl)amino]-3-pyridinesulfonamide
CID 901967
4-(3-Bromoanilino)-3-pyridinesulfonamide
CID 901993
3-methyl-N-pyridin-4-ylbenzenesulfonamide
CID 2089017
4-bromo-N-[2-(4-pyridinyl)ethyl]benzenesulfonamide
CID 823268
4-ethyl-N-pyridin-4-ylbenzenesulfonamide
CID 804926
4-bromo-N-(pyridin-4-yl)benzenesulfonamide
CID 669306
Pyridine, 4-(2-(4-bromophenylsulfonyl)ethyl)-, hydrochloride
CID 3050825
N-[2-(4-methylsulfonylphenyl)ethyl]-N'-(2-pyridin-3-ylethyl)hexane-1,6-diamine
CID 12049901

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).