2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide

C12H14Br2N4O2S — CID 115989060

IUPAC2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nn(C)cc1CNS(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C12H14Br2N4O2S/c1-7-8(6-18(2)17-7)5-16-21(19,20)12-10(14)3-9(13)4-11(12)15/h3-4,6,16H,5,15H2,1-2H3
InChIKeyRZNPWPQJGAUIKD-UHFFFAOYSA-N
MW438.15 g/mol
LogP2.31
Rot. Bonds4

About 2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide

2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 115989060) has the molecular formula C12H14Br2N4O2S and a molecular weight of 438.15 g/mol. Its IUPAC name is 2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID115989060
Molecular FormulaC12H14Br2N4O2S
Molecular Weight438.15 g/mol
Exact Mass435.92
IUPAC Name2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nn(C)cc1CNS(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C12H14Br2N4O2S/c1-7-8(6-18(2)17-7)5-16-21(19,20)12-10(14)3-9(13)4-11(12)15/h3-4,6,16H,5,15H2,1-2H3
InChIKeyRZNPWPQJGAUIKD-UHFFFAOYSA-N
XLogP2.31
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.15
LogP ≤ 52.31
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-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61126563
2-amino-4,6-dibromo-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 63304710
3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylbenzenesulfonamide
CID 115989044
3-amino-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 115989030
2-amino-4,6-dibromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106369131
4-(aminomethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,5-dimethylfuran-3-sulfonamide
CID 106076915
5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
CID 19575260
5-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3,4-thiadiazole-2-sulfonamide
CID 113383282
5-amino-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzenesulfonamide
CID 115989061
2-amino-4,6-dibromo-N-[2-[ethyl(methyl)amino]ethyl]benzenesulfonamide
CID 62635948
5-(aminomethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylthiophene-3-sulfonamide
CID 106076963
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methyl-5-(methylaminomethyl)furan-3-sulfonamide
CID 106076914

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide (CID 115989060) is 2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide is Cc1nn(C)cc1CNS(=O)(=O)c1c(N)cc(Br)cc1Br.
What is the InChIKey of 2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is RZNPWPQJGAUIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N4O2S/c1-7-8(6-18(2)17-7)5-16-21(19,20)12-10(14)3-9(13)4-11(12)15/h3-4,6,16H,5,15H2,1-2H3.
What are the key properties of 2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 438.15 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 115989060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).