4-bromo-2,6-dimethyl-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]benzenesulfonamide

C14H13BrN4O2S2 — CID 166186600

IUPAC4-bromo-2,6-dimethyl-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1cc(Br)cc(C)c1S(=O)(=O)Nc1ccn(-c2nccs2)n1
InChIInChI=1S/C14H13BrN4O2S2/c1-9-7-11(15)8-10(2)13(9)23(20,21)18-12-3-5-19(17-12)14-16-4-6-22-14/h3-8H,1-2H3,(H,17,18)
InChIKeyYEVBZNNGNUFXGD-UHFFFAOYSA-N
MW413.32 g/mol
LogP3.51
Rot. Bonds4

About 4-bromo-2,6-dimethyl-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]benzenesulfonamide

4-bromo-2,6-dimethyl-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 166186600) has the molecular formula C14H13BrN4O2S2 and a molecular weight of 413.32 g/mol. Its IUPAC name is 4-bromo-2,6-dimethyl-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,6-dimethyl-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]benzenesulfonamide
PubChem CID166186600
Molecular FormulaC14H13BrN4O2S2
Molecular Weight413.32 g/mol
Exact Mass411.97
IUPAC Name4-bromo-2,6-dimethyl-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1cc(Br)cc(C)c1S(=O)(=O)Nc1ccn(-c2nccs2)n1
InChIInChI=1S/C14H13BrN4O2S2/c1-9-7-11(15)8-10(2)13(9)23(20,21)18-12-3-5-19(17-12)14-16-4-6-22-14/h3-8H,1-2H3,(H,17,18)
InChIKeyYEVBZNNGNUFXGD-UHFFFAOYSA-N
XLogP3.51
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dimethyl-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-2,6-dimethyl-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]benzenesulfonamide (CID 166186600) is 4-bromo-2,6-dimethyl-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,6-dimethyl-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2,6-dimethyl-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]benzenesulfonamide is Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1ccn(-c2nccs2)n1.
What is the InChIKey of 4-bromo-2,6-dimethyl-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is YEVBZNNGNUFXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2S2/c1-9-7-11(15)8-10(2)13(9)23(20,21)18-12-3-5-19(17-12)14-16-4-6-22-14/h3-8H,1-2H3,(H,17,18).
What are the key properties of 4-bromo-2,6-dimethyl-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]benzenesulfonamide?
4-bromo-2,6-dimethyl-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 413.32 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dimethyl-N-[1-(1,3-thiazol-2-yl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 166186600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).