4-bromo-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C12H12BrCl2N3O2S — CID 46188877

IUPAC4-bromo-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C12H12BrCl2N3O2S/c1-6-11(7(2)18(3)16-6)17-21(19,20)12-9(14)4-8(13)5-10(12)15/h4-5,17H,1-3H3
InChIKeySXCJBRNVTQTKSN-UHFFFAOYSA-N
MW413.12 g/mol
LogP3.91
Rot. Bonds3

About 4-bromo-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

4-bromo-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 46188877) has the molecular formula C12H12BrCl2N3O2S and a molecular weight of 413.12 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID46188877
Molecular FormulaC12H12BrCl2N3O2S
Molecular Weight413.12 g/mol
Exact Mass410.92
IUPAC Name4-bromo-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C12H12BrCl2N3O2S/c1-6-11(7(2)18(3)16-6)17-21(19,20)12-9(14)4-8(13)5-10(12)15/h4-5,17H,1-3H3
InChIKeySXCJBRNVTQTKSN-UHFFFAOYSA-N
XLogP3.91
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.12
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 46188877) is 4-bromo-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is SXCJBRNVTQTKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2N3O2S/c1-6-11(7(2)18(3)16-6)17-21(19,20)12-9(14)4-8(13)5-10(12)15/h4-5,17H,1-3H3.
What are the key properties of 4-bromo-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-bromo-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 413.12 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 46188877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).