3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide

C12H15N5O3S — CID 81466386

IUPAC3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide
SMILESCn1cc(CNS(=O)(=O)c2ccc(C(N)=O)cc2N)cn1
InChIInChI=1S/C12H15N5O3S/c1-17-7-8(5-15-17)6-16-21(19,20)11-3-2-9(12(14)18)4-10(11)13/h2-5,7,16H,6,13H2,1H3,(H2,14,18)
InChIKeyAIQFQFXSQXJITE-UHFFFAOYSA-N
MW309.35 g/mol
LogP-0.42
Rot. Bonds5

About 3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide

3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide (PubChem CID 81466386) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide.

Molecular Properties

Compound Name3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide
PubChem CID81466386
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide
SMILESCn1cc(CNS(=O)(=O)c2ccc(C(N)=O)cc2N)cn1
InChIInChI=1S/C12H15N5O3S/c1-17-7-8(5-15-17)6-16-21(19,20)11-3-2-9(12(14)18)4-10(11)13/h2-5,7,16H,6,13H2,1H3,(H2,14,18)
InChIKeyAIQFQFXSQXJITE-UHFFFAOYSA-N
XLogP-0.42
TPSA133.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61350401
3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide
CID 80680600
5-amino-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61351156
3-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzamide
CID 81465783
4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 43679399
3-amino-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzamide
CID 81466871
3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 62956906
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzamide
CID 43664759
3-amino-4-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 81470973
5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 62158520
3-amino-4-[[(2R)-2-hydroxypropyl]sulfamoyl]benzamide
CID 107213320
5-(aminomethyl)-2-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018200

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide?
The IUPAC name of 3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide (CID 81466386) is 3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide.
What is the SMILES notation for 3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide?
The canonical SMILES for 3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide is Cn1cc(CNS(=O)(=O)c2ccc(C(N)=O)cc2N)cn1.
What is the InChIKey of 3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide?
The InChIKey is AIQFQFXSQXJITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-17-7-8(5-15-17)6-16-21(19,20)11-3-2-9(12(14)18)4-10(11)13/h2-5,7,16H,6,13H2,1H3,(H2,14,18).
What are the key properties of 3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide?
3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide has a molecular weight of 309.35 g/mol, XLogP of -0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide is sourced from PubChem (CID 81466386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).