4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide

C11H12N4O2S — CID 71312514

IUPAC4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide
SMILESCc1ccnc(NS(=O)(=O)[13c]2[13cH][13cH][13c](N)[13cH][13cH]2)n1
InChIInChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)/i2+1,3+1,4+1,5+1,9+1,10+1
InChIKeyQPPBRPIAZZHUNT-PBZDKDNVSA-N
MW270.26 g/mol
LogP1.17
Rot. Bonds3

About 4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide

4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide (PubChem CID 71312514) has the molecular formula C11H12N4O2S and a molecular weight of 270.26 g/mol. Its IUPAC name is 4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide.

Molecular Properties

Compound Name4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide
PubChem CID71312514
Molecular FormulaC11H12N4O2S
Molecular Weight270.26 g/mol
Exact Mass270.09
IUPAC Name4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide
SMILESCc1ccnc(NS(=O)(=O)[13c]2[13cH][13cH][13c](N)[13cH][13cH]2)n1
InChIInChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)/i2+1,3+1,4+1,5+1,9+1,10+1
InChIKeyQPPBRPIAZZHUNT-PBZDKDNVSA-N
XLogP1.17
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;cyclopentanone
CID 139196182
4-chloro-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 6465342
4-ethyl-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 17377245
4-(ethylsulfonylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 19683635
silver 4-amino-N-pyrimidin-2-ylbenzenesulfonamide
CID 6711387
bis(4-amino-N-pyrimidin-2-ylbenzenesulfonamide) dichloride
CID 18407969
4-(2-methylpropyl)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 778376
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;sulfuric acid
CID 21393658
4-(2-cyanoethylamino)-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 39311105
4-[(6-methyl-3-oxo-2H-1,2,4-triazin-5-yl)amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 23412051
N-(4-methylpyrimidin-2-yl)-4-(pyridin-4-ylmethylideneamino)benzenesulfonamide
CID 25035369
4-iodo-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 38011101

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide?
The IUPAC name of 4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide (CID 71312514) is 4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide.
What is the SMILES notation for 4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide?
The canonical SMILES for 4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide is Cc1ccnc(NS(=O)(=O)[13c]2[13cH][13cH][13c](N)[13cH][13cH]2)n1.
What is the InChIKey of 4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide?
The InChIKey is QPPBRPIAZZHUNT-PBZDKDNVSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)/i2+1,3+1,4+1,5+1,9+1,10+1.
What are the key properties of 4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide?
4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide has a molecular weight of 270.26 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide is sourced from PubChem (CID 71312514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).