1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole-4-sulfonamide

C13H16BrN3O3S — CID 81336689

IUPAC1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(CCOc2ccc(Br)cc2)c(C)c1S(N)(=O)=O
InChIInChI=1S/C13H16BrN3O3S/c1-9-13(21(15,18)19)10(2)17(16-9)7-8-20-12-5-3-11(14)4-6-12/h3-6H,7-8H2,1-2H3,(H2,15,18,19)
InChIKeyZGGSUXUJIBFQQF-UHFFFAOYSA-N
MW374.26 g/mol
LogP1.99
Rot. Bonds5

About 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole-4-sulfonamide

1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 81336689) has the molecular formula C13H16BrN3O3S and a molecular weight of 374.26 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID81336689
Molecular FormulaC13H16BrN3O3S
Molecular Weight374.26 g/mol
Exact Mass373.01
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(CCOc2ccc(Br)cc2)c(C)c1S(N)(=O)=O
InChIInChI=1S/C13H16BrN3O3S/c1-9-13(21(15,18)19)10(2)17(16-9)7-8-20-12-5-3-11(14)4-6-12/h3-6H,7-8H2,1-2H3,(H2,15,18,19)
InChIKeyZGGSUXUJIBFQQF-UHFFFAOYSA-N
XLogP1.99
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole-4-sulfonamide (CID 81336689) is 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(CCOc2ccc(Br)cc2)c(C)c1S(N)(=O)=O.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is ZGGSUXUJIBFQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3S/c1-9-13(21(15,18)19)10(2)17(16-9)7-8-20-12-5-3-11(14)4-6-12/h3-6H,7-8H2,1-2H3,(H2,15,18,19).
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole-4-sulfonamide?
1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 374.26 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 81336689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).