3-bromo-4-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide

C12H13BrN4O2S — CID 62747707

IUPAC3-bromo-4-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide
SMILESCc1nccc(CNc2ccc(S(N)(=O)=O)cc2Br)n1
InChIInChI=1S/C12H13BrN4O2S/c1-8-15-5-4-9(17-8)7-16-12-3-2-10(6-11(12)13)20(14,18)19/h2-6,16H,7H2,1H3,(H2,14,18,19)
InChIKeyAEJKHIQUBAJFFL-UHFFFAOYSA-N
MW357.23 g/mol
LogP1.81
Rot. Bonds4

About 3-bromo-4-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide

3-bromo-4-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide (PubChem CID 62747707) has the molecular formula C12H13BrN4O2S and a molecular weight of 357.23 g/mol. Its IUPAC name is 3-bromo-4-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide
PubChem CID62747707
Molecular FormulaC12H13BrN4O2S
Molecular Weight357.23 g/mol
Exact Mass355.99
IUPAC Name3-bromo-4-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide
SMILESCc1nccc(CNc2ccc(S(N)(=O)=O)cc2Br)n1
InChIInChI=1S/C12H13BrN4O2S/c1-8-15-5-4-9(17-8)7-16-12-3-2-10(6-11(12)13)20(14,18)19/h2-6,16H,7H2,1H3,(H2,14,18,19)
InChIKeyAEJKHIQUBAJFFL-UHFFFAOYSA-N
XLogP1.81
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide
CID 62747165
2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747320
3-bromo-4-[(5-hydroxy-2-pyridinyl)methylamino]benzenesulfonamide
CID 79783627
3-bromo-4-(1,3-thiazol-2-ylmethylamino)benzenesulfonamide
CID 55248530
3-bromo-4-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide
CID 43745616
4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 61125639
2-methyl-4-[[3-(sulfamoylamino)anilino]methyl]pyrimidine
CID 62749480
3-bromo-4-[(2-hydroxy-3-methylphenyl)methylamino]benzenesulfonamide
CID 115951514
4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 61126991
4-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747499
5-bromo-4-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3,4-diamine
CID 103517973
2-amino-5-bromo-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3-sulfonamide
CID 62157635

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide?
The IUPAC name of 3-bromo-4-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide (CID 62747707) is 3-bromo-4-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide is Cc1nccc(CNc2ccc(S(N)(=O)=O)cc2Br)n1.
What is the InChIKey of 3-bromo-4-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide?
The InChIKey is AEJKHIQUBAJFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2S/c1-8-15-5-4-9(17-8)7-16-12-3-2-10(6-11(12)13)20(14,18)19/h2-6,16H,7H2,1H3,(H2,14,18,19).
What are the key properties of 3-bromo-4-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide?
3-bromo-4-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide has a molecular weight of 357.23 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 62747707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).