4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide

C12H13BrN4O2S — CID 61125639

IUPAC4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCc1nccc(CNS(=O)(=O)c2ccc(N)cc2Br)n1
InChIInChI=1S/C12H13BrN4O2S/c1-8-15-5-4-10(17-8)7-16-20(18,19)12-3-2-9(14)6-11(12)13/h2-6,16H,7,14H2,1H3
InChIKeyRUMNNBHWLUJDTI-UHFFFAOYSA-N
MW357.23 g/mol
LogP1.61
Rot. Bonds4

About 4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide

4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide (PubChem CID 61125639) has the molecular formula C12H13BrN4O2S and a molecular weight of 357.23 g/mol. Its IUPAC name is 4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
PubChem CID61125639
Molecular FormulaC12H13BrN4O2S
Molecular Weight357.23 g/mol
Exact Mass355.99
IUPAC Name4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCc1nccc(CNS(=O)(=O)c2ccc(N)cc2Br)n1
InChIInChI=1S/C12H13BrN4O2S/c1-8-15-5-4-10(17-8)7-16-20(18,19)12-3-2-9(14)6-11(12)13/h2-6,16H,7,14H2,1H3
InChIKeyRUMNNBHWLUJDTI-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-bromo-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3-sulfonamide
CID 62157635
4-amino-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 61126991
2-amino-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 61126794
2-(aminomethyl)-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 106013682
4-amino-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114698284
2-bromo-4,6-difluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 61066611
5-(aminomethyl)-2-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 106013710
4-amino-2-bromo-N-[(4-ethylphenyl)methyl]benzenesulfonamide
CID 106899208
3-bromo-4-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide
CID 62747707
4-amino-2-bromo-N-[(6-methoxy-3-pyridinyl)methyl]benzenesulfonamide
CID 62990223
3-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 81259080
4-amino-2-bromo-N-[(2-bromo-5-fluorophenyl)methyl]benzenesulfonamide
CID 61127182

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide (CID 61125639) is 4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide is Cc1nccc(CNS(=O)(=O)c2ccc(N)cc2Br)n1.
What is the InChIKey of 4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is RUMNNBHWLUJDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2S/c1-8-15-5-4-10(17-8)7-16-20(18,19)12-3-2-9(14)6-11(12)13/h2-6,16H,7,14H2,1H3.
What are the key properties of 4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide?
4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 357.23 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-bromo-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 61125639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).