2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

C12H16N4O2S — CID 103171290

IUPAC2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCc2cn[nH]c2)c1N
InChIInChI=1S/C12H16N4O2S/c1-8-3-4-9(2)12(11(8)13)19(17,18)16-7-10-5-14-15-6-10/h3-6,16H,7,13H2,1-2H3,(H,14,15)
InChIKeyQIXIUQZWFORQHW-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.09
Rot. Bonds4

About 2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide

2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (PubChem CID 103171290) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
PubChem CID103171290
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCc2cn[nH]c2)c1N
InChIInChI=1S/C12H16N4O2S/c1-8-3-4-9(2)12(11(8)13)19(17,18)16-7-10-5-14-15-6-10/h3-6,16H,7,13H2,1-2H3,(H,14,15)
InChIKeyQIXIUQZWFORQHW-UHFFFAOYSA-N
XLogP1.09
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.09
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-3,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 103171067
2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 103171325
4-amino-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 61126765
4-methyl-2-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)thiophene-3-sulfonamide
CID 106015963
3,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)-1,2-oxazole-4-sulfonamide
CID 54897462
2-methyl-5-(1H-pyrazol-4-ylmethylsulfamoyl)benzamide
CID 61003075
4-iodo-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54895455
3-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897411
4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54982271
3-amino-5-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 114379208
2-fluoro-5-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897316
2-amino-5-bromo-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 61126768

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide (CID 103171290) is 2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCc2cn[nH]c2)c1N.
What is the InChIKey of 2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is QIXIUQZWFORQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-8-3-4-9(2)12(11(8)13)19(17,18)16-7-10-5-14-15-6-10/h3-6,16H,7,13H2,1-2H3,(H,14,15).
What are the key properties of 2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide?
2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 103171290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).