5-(aminomethyl)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide

C12H15BrN4O2S — CID 106015383

IUPAC5-(aminomethyl)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1[nH]ncc1CNS(=O)(=O)c1cc(CN)ccc1Br
InChIInChI=1S/C12H15BrN4O2S/c1-8-10(6-15-17-8)7-16-20(18,19)12-4-9(5-14)2-3-11(12)13/h2-4,6,16H,5,7,14H2,1H3,(H,15,17)
InChIKeyKHYOPUUCWLREKU-UHFFFAOYSA-N
MW359.25 g/mol
LogP1.42
Rot. Bonds5

About 5-(aminomethyl)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide

5-(aminomethyl)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 106015383) has the molecular formula C12H15BrN4O2S and a molecular weight of 359.25 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID106015383
Molecular FormulaC12H15BrN4O2S
Molecular Weight359.25 g/mol
Exact Mass358.01
IUPAC Name5-(aminomethyl)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1[nH]ncc1CNS(=O)(=O)c1cc(CN)ccc1Br
InChIInChI=1S/C12H15BrN4O2S/c1-8-10(6-15-17-8)7-16-20(18,19)12-4-9(5-14)2-3-11(12)13/h2-4,6,16H,5,7,14H2,1H3,(H,15,17)
InChIKeyKHYOPUUCWLREKU-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

5-(aminomethyl)-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 106083558
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 63359408
5-(aminomethyl)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiophene-3-sulfonamide
CID 106015627
2-(aminomethyl)-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 106015204
2-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 61022422
2-fluoro-5-(methylaminomethyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 106015063
4-bromo-3-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 107650037
5-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 106030802
5-(aminomethyl)-2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106378308
2-methoxy-5-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 61021799
5-(aminomethyl)-2-bromo-N-(pyrimidin-4-ylmethyl)benzenesulfonamide
CID 106092595
4-(aminomethyl)-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 106083522

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide (CID 106015383) is 5-(aminomethyl)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide is Cc1[nH]ncc1CNS(=O)(=O)c1cc(CN)ccc1Br.
What is the InChIKey of 5-(aminomethyl)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is KHYOPUUCWLREKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S/c1-8-10(6-15-17-8)7-16-20(18,19)12-4-9(5-14)2-3-11(12)13/h2-4,6,16H,5,7,14H2,1H3,(H,15,17).
What are the key properties of 5-(aminomethyl)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
5-(aminomethyl)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]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)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106015383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).