1-(benzenesulfonyl)-3-bromo-2-methylpyrrole

C11H10BrNO2S — CID 123539756

IUPAC1-(benzenesulfonyl)-3-bromo-2-methylpyrrole
SMILESCc1c(Br)ccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H10BrNO2S/c1-9-11(12)7-8-13(9)16(14,15)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyGIVWTBBUTBTISV-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.80
Rot. Bonds2

About 1-(benzenesulfonyl)-3-bromo-2-methylpyrrole

1-(benzenesulfonyl)-3-bromo-2-methylpyrrole (PubChem CID 123539756) has the molecular formula C11H10BrNO2S and a molecular weight of 300.18 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromo-2-methylpyrrole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-bromo-2-methylpyrrole
PubChem CID123539756
Molecular FormulaC11H10BrNO2S
Molecular Weight300.18 g/mol
Exact Mass298.96
IUPAC Name1-(benzenesulfonyl)-3-bromo-2-methylpyrrole
SMILESCc1c(Br)ccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H10BrNO2S/c1-9-11(12)7-8-13(9)16(14,15)10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyGIVWTBBUTBTISV-UHFFFAOYSA-N
XLogP2.80
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-bromo-2-methylpyrrole?
The IUPAC name of 1-(benzenesulfonyl)-3-bromo-2-methylpyrrole (CID 123539756) is 1-(benzenesulfonyl)-3-bromo-2-methylpyrrole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-bromo-2-methylpyrrole?
The canonical SMILES for 1-(benzenesulfonyl)-3-bromo-2-methylpyrrole is Cc1c(Br)ccn1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-bromo-2-methylpyrrole?
The InChIKey is GIVWTBBUTBTISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2S/c1-9-11(12)7-8-13(9)16(14,15)10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-bromo-2-methylpyrrole?
1-(benzenesulfonyl)-3-bromo-2-methylpyrrole has a molecular weight of 300.18 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-bromo-2-methylpyrrole is sourced from PubChem (CID 123539756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).