3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride

C12H11Br2ClN2O3S — CID 62127238

IUPAC3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride
SMILESCCn1cc(COc2c(Br)cc(S(=O)(=O)Cl)cc2Br)cn1
InChIInChI=1S/C12H11Br2ClN2O3S/c1-2-17-6-8(5-16-17)7-20-12-10(13)3-9(4-11(12)14)21(15,18)19/h3-6H,2,7H2,1H3
InChIKeyKFVXOYGPOFVYDW-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.93
Rot. Bonds5

About 3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride

3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride (PubChem CID 62127238) has the molecular formula C12H11Br2ClN2O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is 3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride
PubChem CID62127238
Molecular FormulaC12H11Br2ClN2O3S
Molecular Weight458.56 g/mol
Exact Mass455.85
IUPAC Name3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride
SMILESCCn1cc(COc2c(Br)cc(S(=O)(=O)Cl)cc2Br)cn1
InChIInChI=1S/C12H11Br2ClN2O3S/c1-2-17-6-8(5-16-17)7-20-12-10(13)3-9(4-11(12)14)21(15,18)19/h3-6H,2,7H2,1H3
InChIKeyKFVXOYGPOFVYDW-UHFFFAOYSA-N
XLogP3.93
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 107742257
4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride
CID 62126152
3,5-dibromo-4-ethoxybenzenesulfonyl chloride
CID 43134474
2,3-dichloro-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride
CID 62126886
4-[[4-(bromomethyl)-2,6-dimethoxyphenoxy]methyl]-1-ethylpyrazole
CID 62125862
1-ethyl-4-[(1-ethylpyrazol-4-yl)methoxy]pyrazole
CID 116804612
[4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-dimethylphenyl]methanol
CID 62127449
3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde
CID 55147721
3,5-dibromo-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride
CID 82910807
4-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
CID 112613527
[4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-dimethoxyphenyl]methanol
CID 62125678
4-[(5-bromo-2-methylphenoxy)methyl]-1-ethylpyrazole
CID 107283989

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride?
The IUPAC name of 3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride (CID 62127238) is 3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride.
What is the SMILES notation for 3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride?
The canonical SMILES for 3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride is CCn1cc(COc2c(Br)cc(S(=O)(=O)Cl)cc2Br)cn1.
What is the InChIKey of 3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride?
The InChIKey is KFVXOYGPOFVYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2ClN2O3S/c1-2-17-6-8(5-16-17)7-20-12-10(13)3-9(4-11(12)14)21(15,18)19/h3-6H,2,7H2,1H3.
What are the key properties of 3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride?
3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride has a molecular weight of 458.56 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzenesulfonyl chloride is sourced from PubChem (CID 62127238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).