1-(4-bromo-3-methoxyphenyl)sulfonyl-2-propan-2-ylimidazole

C13H15BrN2O3S — CID 6457038

IUPAC1-(4-bromo-3-methoxyphenyl)sulfonyl-2-propan-2-ylimidazole
SMILESCOc1cc(S(=O)(=O)n2ccnc2C(C)C)ccc1Br
InChIInChI=1S/C13H15BrN2O3S/c1-9(2)13-15-6-7-16(13)20(17,18)10-4-5-11(14)12(8-10)19-3/h4-9H,1-3H3
InChIKeyZCDXRZXPEGYZBI-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.01
Rot. Bonds4

About 1-(4-bromo-3-methoxyphenyl)sulfonyl-2-propan-2-ylimidazole

1-(4-bromo-3-methoxyphenyl)sulfonyl-2-propan-2-ylimidazole (PubChem CID 6457038) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxyphenyl)sulfonyl-2-propan-2-ylimidazole.

Molecular Properties

Compound Name1-(4-bromo-3-methoxyphenyl)sulfonyl-2-propan-2-ylimidazole
PubChem CID6457038
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Name1-(4-bromo-3-methoxyphenyl)sulfonyl-2-propan-2-ylimidazole
SMILESCOc1cc(S(=O)(=O)n2ccnc2C(C)C)ccc1Br
InChIInChI=1S/C13H15BrN2O3S/c1-9(2)13-15-6-7-16(13)20(17,18)10-4-5-11(14)12(8-10)19-3/h4-9H,1-3H3
InChIKeyZCDXRZXPEGYZBI-UHFFFAOYSA-N
XLogP3.01
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxyphenyl)sulfonyl-2-propan-2-ylimidazole?
The IUPAC name of 1-(4-bromo-3-methoxyphenyl)sulfonyl-2-propan-2-ylimidazole (CID 6457038) is 1-(4-bromo-3-methoxyphenyl)sulfonyl-2-propan-2-ylimidazole.
What is the SMILES notation for 1-(4-bromo-3-methoxyphenyl)sulfonyl-2-propan-2-ylimidazole?
The canonical SMILES for 1-(4-bromo-3-methoxyphenyl)sulfonyl-2-propan-2-ylimidazole is COc1cc(S(=O)(=O)n2ccnc2C(C)C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methoxyphenyl)sulfonyl-2-propan-2-ylimidazole?
The InChIKey is ZCDXRZXPEGYZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-9(2)13-15-6-7-16(13)20(17,18)10-4-5-11(14)12(8-10)19-3/h4-9H,1-3H3.
What are the key properties of 1-(4-bromo-3-methoxyphenyl)sulfonyl-2-propan-2-ylimidazole?
1-(4-bromo-3-methoxyphenyl)sulfonyl-2-propan-2-ylimidazole has a molecular weight of 359.25 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methoxyphenyl)sulfonyl-2-propan-2-ylimidazole is sourced from PubChem (CID 6457038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).