2-bromo-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrole

C12H12BrNO3S — CID 175217453

IUPAC2-bromo-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrole
SMILESCOc1cccc(S(=O)(=O)n2cc(C)cc2Br)c1
InChIInChI=1S/C12H12BrNO3S/c1-9-6-12(13)14(8-9)18(15,16)11-5-3-4-10(7-11)17-2/h3-8H,1-2H3
InChIKeyTUEGMOGZUMXPET-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.80
Rot. Bonds3

About 2-bromo-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrole

2-bromo-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrole (PubChem CID 175217453) has the molecular formula C12H12BrNO3S and a molecular weight of 330.20 g/mol. Its IUPAC name is 2-bromo-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrole.

Molecular Properties

Compound Name2-bromo-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrole
PubChem CID175217453
Molecular FormulaC12H12BrNO3S
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Name2-bromo-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrole
SMILESCOc1cccc(S(=O)(=O)n2cc(C)cc2Br)c1
InChIInChI=1S/C12H12BrNO3S/c1-9-6-12(13)14(8-9)18(15,16)11-5-3-4-10(7-11)17-2/h3-8H,1-2H3
InChIKeyTUEGMOGZUMXPET-UHFFFAOYSA-N
XLogP2.80
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrole?
The IUPAC name of 2-bromo-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrole (CID 175217453) is 2-bromo-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrole.
What is the SMILES notation for 2-bromo-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrole?
The canonical SMILES for 2-bromo-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrole is COc1cccc(S(=O)(=O)n2cc(C)cc2Br)c1.
What is the InChIKey of 2-bromo-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrole?
The InChIKey is TUEGMOGZUMXPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3S/c1-9-6-12(13)14(8-9)18(15,16)11-5-3-4-10(7-11)17-2/h3-8H,1-2H3.
What are the key properties of 2-bromo-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrole?
2-bromo-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrole has a molecular weight of 330.20 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrole is sourced from PubChem (CID 175217453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).