5-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonyl chloride

C13H14BrClN2O3S — CID 64772330

IUPAC5-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonyl chloride
SMILESCC(C)n1ccc(COc2ccc(Br)cc2S(=O)(=O)Cl)n1
InChIInChI=1S/C13H14BrClN2O3S/c1-9(2)17-6-5-11(16-17)8-20-12-4-3-10(14)7-13(12)21(15,18)19/h3-7,9H,8H2,1-2H3
InChIKeySNXZOEQGIMTRIM-UHFFFAOYSA-N
MW393.69 g/mol
LogP3.73
Rot. Bonds5

About 5-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonyl chloride

5-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonyl chloride (PubChem CID 64772330) has the molecular formula C13H14BrClN2O3S and a molecular weight of 393.69 g/mol. Its IUPAC name is 5-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonyl chloride
PubChem CID64772330
Molecular FormulaC13H14BrClN2O3S
Molecular Weight393.69 g/mol
Exact Mass391.96
IUPAC Name5-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonyl chloride
SMILESCC(C)n1ccc(COc2ccc(Br)cc2S(=O)(=O)Cl)n1
InChIInChI=1S/C13H14BrClN2O3S/c1-9(2)17-6-5-11(16-17)8-20-12-4-3-10(14)7-13(12)21(15,18)19/h3-7,9H,8H2,1-2H3
InChIKeySNXZOEQGIMTRIM-UHFFFAOYSA-N
XLogP3.73
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.69
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64772922
(1R)-1-[4-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 102946545
3-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonamide
CID 64773470
3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole
CID 81496305
3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid
CID 64773216
3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole
CID 78967539
3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole
CID 107698895
5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride
CID 82909606
[3,5-dibromo-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]methanol
CID 107739141
3-[[2-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64772203
5-bromo-2-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82910919
2-[3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 64773168

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonyl chloride (CID 64772330) is 5-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonyl chloride is CC(C)n1ccc(COc2ccc(Br)cc2S(=O)(=O)Cl)n1.
What is the InChIKey of 5-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonyl chloride?
The InChIKey is SNXZOEQGIMTRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O3S/c1-9(2)17-6-5-11(16-17)8-20-12-4-3-10(14)7-13(12)21(15,18)19/h3-7,9H,8H2,1-2H3.
What are the key properties of 5-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonyl chloride?
5-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonyl chloride has a molecular weight of 393.69 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonyl chloride is sourced from PubChem (CID 64772330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).