3-bromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenesulfonamide

C12H13BrClN3O3S — CID 82912822

IUPAC3-bromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenesulfonamide
SMILESCc1nn(C)c(COc2ccc(S(N)(=O)=O)cc2Br)c1Cl
InChIInChI=1S/C12H13BrClN3O3S/c1-7-12(14)10(17(2)16-7)6-20-11-4-3-8(5-9(11)13)21(15,18)19/h3-5H,6H2,1-2H3,(H2,15,18,19)
InChIKeyYTFKYRWAUXXYIH-UHFFFAOYSA-N
MW394.68 g/mol
LogP2.37
Rot. Bonds4

About 3-bromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenesulfonamide

3-bromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenesulfonamide (PubChem CID 82912822) has the molecular formula C12H13BrClN3O3S and a molecular weight of 394.68 g/mol. Its IUPAC name is 3-bromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenesulfonamide
PubChem CID82912822
Molecular FormulaC12H13BrClN3O3S
Molecular Weight394.68 g/mol
Exact Mass392.95
IUPAC Name3-bromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenesulfonamide
SMILESCc1nn(C)c(COc2ccc(S(N)(=O)=O)cc2Br)c1Cl
InChIInChI=1S/C12H13BrClN3O3S/c1-7-12(14)10(17(2)16-7)6-20-11-4-3-8(5-9(11)13)21(15,18)19/h3-5H,6H2,1-2H3,(H2,15,18,19)
InChIKeyYTFKYRWAUXXYIH-UHFFFAOYSA-N
XLogP2.37
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.68
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenesulfonamide?
The IUPAC name of 3-bromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenesulfonamide (CID 82912822) is 3-bromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenesulfonamide is Cc1nn(C)c(COc2ccc(S(N)(=O)=O)cc2Br)c1Cl.
What is the InChIKey of 3-bromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenesulfonamide?
The InChIKey is YTFKYRWAUXXYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O3S/c1-7-12(14)10(17(2)16-7)6-20-11-4-3-8(5-9(11)13)21(15,18)19/h3-5H,6H2,1-2H3,(H2,15,18,19).
What are the key properties of 3-bromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenesulfonamide?
3-bromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenesulfonamide has a molecular weight of 394.68 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenesulfonamide is sourced from PubChem (CID 82912822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).