3-amino-5-chloro-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide

C12H12ClFN4O2S — CID 103050411

IUPAC3-amino-5-chloro-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2cc(Cl)cc(N)c2F)n1
InChIInChI=1S/C12H12ClFN4O2S/c1-6-3-7(2)17-12(16-6)18-21(19,20)10-5-8(13)4-9(15)11(10)14/h3-5H,15H2,1-2H3,(H,16,17,18)
InChIKeyXPYPSPDNGKTNTC-UHFFFAOYSA-N
MW330.77 g/mol
LogP2.27
Rot. Bonds3

About 3-amino-5-chloro-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide

3-amino-5-chloro-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide (PubChem CID 103050411) has the molecular formula C12H12ClFN4O2S and a molecular weight of 330.77 g/mol. Its IUPAC name is 3-amino-5-chloro-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide
PubChem CID103050411
Molecular FormulaC12H12ClFN4O2S
Molecular Weight330.77 g/mol
Exact Mass330.04
IUPAC Name3-amino-5-chloro-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2cc(Cl)cc(N)c2F)n1
InChIInChI=1S/C12H12ClFN4O2S/c1-6-3-7(2)17-12(16-6)18-21(19,20)10-5-8(13)4-9(15)11(10)14/h3-5H,15H2,1-2H3,(H,16,17,18)
InChIKeyXPYPSPDNGKTNTC-UHFFFAOYSA-N
XLogP2.27
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.27
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

3-amino-5-chloro-2-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 103050231
3-amino-5-chloro-2-fluoro-N-(2-methylphenyl)benzenesulfonamide
CID 103050305
3-amino-5-chloro-N-(6-chloro-2-pyridinyl)-2-fluorobenzenesulfonamide
CID 103051902
5-amino-4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide
CID 116529549
3-amino-5-chloro-N-(3-chloro-2-methylphenyl)-2-fluorobenzenesulfonamide
CID 103050336
2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-5-fluorobenzenesulfonamide
CID 86790541
5-amino-N-(4,6-dimethylpyrimidin-2-yl)-3-fluoro-2-methylbenzenesulfonamide
CID 79898902
5-amino-2-chloro-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 29301609
2-amino-4-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)benzenesulfonamide
CID 107605455
3-amino-5-chloro-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 103050568
3-amino-5-chloro-2-fluoro-N-pyridin-2-ylbenzenesulfonamide
CID 103050176
3-amino-5-chloro-2-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 103051432

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide (CID 103050411) is 3-amino-5-chloro-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2cc(Cl)cc(N)c2F)n1.
What is the InChIKey of 3-amino-5-chloro-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide?
The InChIKey is XPYPSPDNGKTNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O2S/c1-6-3-7(2)17-12(16-6)18-21(19,20)10-5-8(13)4-9(15)11(10)14/h3-5H,15H2,1-2H3,(H,16,17,18).
What are the key properties of 3-amino-5-chloro-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide?
3-amino-5-chloro-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide has a molecular weight of 330.77 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 103050411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).