3-amino-4-bromo-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide

C10H7BrClFN4O2S — CID 103077216

IUPAC3-amino-4-bromo-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
SMILESNc1c(F)c(S(=O)(=O)Nc2ncccn2)cc(Cl)c1Br
InChIInChI=1S/C10H7BrClFN4O2S/c11-7-5(12)4-6(8(13)9(7)14)20(18,19)17-10-15-2-1-3-16-10/h1-4H,14H2,(H,15,16,17)
InChIKeyOAYBFKPPSIBFJP-UHFFFAOYSA-N
MW381.61 g/mol
LogP2.41
Rot. Bonds3

About 3-amino-4-bromo-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide

3-amino-4-bromo-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 103077216) has the molecular formula C10H7BrClFN4O2S and a molecular weight of 381.61 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID103077216
Molecular FormulaC10H7BrClFN4O2S
Molecular Weight381.61 g/mol
Exact Mass379.91
IUPAC Name3-amino-4-bromo-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
SMILESNc1c(F)c(S(=O)(=O)Nc2ncccn2)cc(Cl)c1Br
InChIInChI=1S/C10H7BrClFN4O2S/c11-7-5(12)4-6(8(13)9(7)14)20(18,19)17-10-15-2-1-3-16-10/h1-4H,14H2,(H,15,16,17)
InChIKeyOAYBFKPPSIBFJP-UHFFFAOYSA-N
XLogP2.41
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.61
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-bromo-5-chloro-2-fluoro-N-pyridin-4-ylbenzenesulfonamide
CID 103077169
3-amino-4-bromo-5-chloro-2-fluoro-N-(1H-pyrazol-5-yl)benzenesulfonamide
CID 103077395
3-amino-4-bromo-5-chloro-2-fluoro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 103077173
3-amino-4-bromo-5-chloro-N-(2,2-dimethylpropyl)-2-fluorobenzenesulfonamide
CID 103077381
3-amino-4-bromo-5-chloro-2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 103077729
2-amino-5-bromo-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 106491327
3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
CID 103077507
3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 103077618
3-amino-4-bromo-5-chloro-N-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzenesulfonamide
CID 103077773
3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide
CID 103077770
3-amino-4-bromo-5-chloro-2-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide
CID 106181239
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate
CID 103077167

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide (CID 103077216) is 3-amino-4-bromo-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide is Nc1c(F)c(S(=O)(=O)Nc2ncccn2)cc(Cl)c1Br.
What is the InChIKey of 3-amino-4-bromo-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is OAYBFKPPSIBFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClFN4O2S/c11-7-5(12)4-6(8(13)9(7)14)20(18,19)17-10-15-2-1-3-16-10/h1-4H,14H2,(H,15,16,17).
What are the key properties of 3-amino-4-bromo-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide?
3-amino-4-bromo-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 381.61 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 103077216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).