2-amino-N,N-dimethyl-3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide

C12H17N5O2S — CID 107115947

IUPAC2-amino-N,N-dimethyl-3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NCc2ccn[nH]2)c1N
InChIInChI=1S/C12H17N5O2S/c1-17(2)20(18,19)11-5-3-4-10(12(11)13)14-8-9-6-7-15-16-9/h3-7,14H,8,13H2,1-2H3,(H,15,16)
InChIKeyXMXROVBQPOMOSK-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.85
Rot. Bonds5

About 2-amino-N,N-dimethyl-3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide

2-amino-N,N-dimethyl-3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide (PubChem CID 107115947) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-amino-N,N-dimethyl-3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N,N-dimethyl-3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide
PubChem CID107115947
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name2-amino-N,N-dimethyl-3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NCc2ccn[nH]2)c1N
InChIInChI=1S/C12H17N5O2S/c1-17(2)20(18,19)11-5-3-4-10(12(11)13)14-8-9-6-7-15-16-9/h3-7,14H,8,13H2,1-2H3,(H,15,16)
InChIKeyXMXROVBQPOMOSK-UHFFFAOYSA-N
XLogP0.85
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N,N-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide
CID 107116378
2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
CID 107116297
2-amino-N,N-dimethyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide
CID 107116285
2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 107115943
2-[2-amino-3-(dimethylsulfamoyl)anilino]acetic acid
CID 107116230
2-amino-3-[2-(1H-imidazol-2-yl)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 107116762
2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide
CID 107116170
2-amino-3-(tert-butylamino)-N,N-dimethylbenzenesulfonamide
CID 107115613
2-amino-N,N-dimethyl-3-(2-pyrazol-1-ylethylamino)benzenesulfonamide
CID 107116008
2-[(5-amino-1H-pyrazol-4-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 79530172
2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide
CID 107116413
2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 107116415

Frequently Asked Questions

What is the IUPAC name of 2-amino-N,N-dimethyl-3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide?
The IUPAC name of 2-amino-N,N-dimethyl-3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide (CID 107115947) is 2-amino-N,N-dimethyl-3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 2-amino-N,N-dimethyl-3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 2-amino-N,N-dimethyl-3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(NCc2ccn[nH]2)c1N.
What is the InChIKey of 2-amino-N,N-dimethyl-3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide?
The InChIKey is XMXROVBQPOMOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-17(2)20(18,19)11-5-3-4-10(12(11)13)14-8-9-6-7-15-16-9/h3-7,14H,8,13H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-N,N-dimethyl-3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide?
2-amino-N,N-dimethyl-3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N,N-dimethyl-3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 107115947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).