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

C11H13BrN4O2S — CID 114379208

IUPAC3-amino-5-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NCc1cn[nH]c1
InChIInChI=1S/C11H13BrN4O2S/c1-7-10(13)2-9(12)3-11(7)19(17,18)16-6-8-4-14-15-5-8/h2-5,16H,6,13H2,1H3,(H,14,15)
InChIKeyKQIDAQXGZIYWDL-UHFFFAOYSA-N
MW345.22 g/mol
LogP1.54
Rot. Bonds4

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

3-amino-5-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (PubChem CID 114379208) has the molecular formula C11H13BrN4O2S and a molecular weight of 345.22 g/mol. Its IUPAC name is 3-amino-5-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
PubChem CID114379208
Molecular FormulaC11H13BrN4O2S
Molecular Weight345.22 g/mol
Exact Mass343.99
IUPAC Name3-amino-5-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NCc1cn[nH]c1
InChIInChI=1S/C11H13BrN4O2S/c1-7-10(13)2-9(12)3-11(7)19(17,18)16-6-8-4-14-15-5-8/h2-5,16H,6,13H2,1H3,(H,14,15)
InChIKeyKQIDAQXGZIYWDL-UHFFFAOYSA-N
XLogP1.54
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-bromo-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 61126768
5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016086
3,4-dimethyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzoic acid
CID 60999441
2-fluoro-5-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897316
2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 103171290
3-amino-5-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 106006788
5-(aminomethyl)-2,3-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016051
3-amino-5-bromo-2-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 114378807
3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide
CID 106333213
3-amino-5-bromo-N-(2-bromoprop-2-enyl)-2-methylbenzenesulfonamide
CID 114380174
2-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016129
2-fluoro-4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016085

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (CID 114379208) is 3-amino-5-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is Cc1c(N)cc(Br)cc1S(=O)(=O)NCc1cn[nH]c1.
What is the InChIKey of 3-amino-5-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is KQIDAQXGZIYWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2S/c1-7-10(13)2-9(12)3-11(7)19(17,18)16-6-8-4-14-15-5-8/h2-5,16H,6,13H2,1H3,(H,14,15).
What are the key properties of 3-amino-5-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
3-amino-5-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 345.22 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 114379208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).