5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

C12H15BrN4O2S — CID 106016086

IUPAC5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESCc1c(Br)cc(CN)cc1S(=O)(=O)NCc1cn[nH]c1
InChIInChI=1S/C12H15BrN4O2S/c1-8-11(13)2-9(4-14)3-12(8)20(18,19)17-7-10-5-15-16-6-10/h2-3,5-6,17H,4,7,14H2,1H3,(H,15,16)
InChIKeyVLLYSWMLSYOZIB-UHFFFAOYSA-N
MW359.25 g/mol
LogP1.42
Rot. Bonds5

About 5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (PubChem CID 106016086) has the molecular formula C12H15BrN4O2S and a molecular weight of 359.25 g/mol. Its IUPAC name is 5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
PubChem CID106016086
Molecular FormulaC12H15BrN4O2S
Molecular Weight359.25 g/mol
Exact Mass358.01
IUPAC Name5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESCc1c(Br)cc(CN)cc1S(=O)(=O)NCc1cn[nH]c1
InChIInChI=1S/C12H15BrN4O2S/c1-8-11(13)2-9(4-14)3-12(8)20(18,19)17-7-10-5-15-16-6-10/h2-3,5-6,17H,4,7,14H2,1H3,(H,15,16)
InChIKeyVLLYSWMLSYOZIB-UHFFFAOYSA-N
XLogP1.42
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 114379208
5-(aminomethyl)-2,3-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016051
5-(aminomethyl)-3-bromo-2-methyl-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 106051610
5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide
CID 106069335
5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 81481745
3,4-dimethyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzoic acid
CID 60999441
2-amino-5-bromo-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 61126768
5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 106059205
2-fluoro-5-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897316
5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
CID 106017604
5-(aminomethyl)-N-(1H-pyrazol-4-ylmethyl)-1H-pyrrole-3-sulfonamide
CID 114137503
5-(aminomethyl)-3-bromo-2-methyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106081247

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (CID 106016086) is 5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is Cc1c(Br)cc(CN)cc1S(=O)(=O)NCc1cn[nH]c1.
What is the InChIKey of 5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is VLLYSWMLSYOZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S/c1-8-11(13)2-9(4-14)3-12(8)20(18,19)17-7-10-5-15-16-6-10/h2-3,5-6,17H,4,7,14H2,1H3,(H,15,16).
What are the key properties of 5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 359.25 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106016086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).