2-bromo-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide

C13H15BrN2O3S — CID 71781627

IUPAC2-bromo-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide
SMILESCn1cccc1C(O)CNS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C13H15BrN2O3S/c1-16-8-4-6-11(16)12(17)9-15-20(18,19)13-7-3-2-5-10(13)14/h2-8,12,15,17H,9H2,1H3
InChIKeyHVVUKCWESRXTDR-UHFFFAOYSA-N
MW359.25 g/mol
LogP1.80
Rot. Bonds5

About 2-bromo-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide

2-bromo-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide (PubChem CID 71781627) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is 2-bromo-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide
PubChem CID71781627
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Name2-bromo-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide
SMILESCn1cccc1C(O)CNS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C13H15BrN2O3S/c1-16-8-4-6-11(16)12(17)9-15-20(18,19)13-7-3-2-5-10(13)14/h2-8,12,15,17H,9H2,1H3
InChIKeyHVVUKCWESRXTDR-UHFFFAOYSA-N
XLogP1.80
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide (CID 71781627) is 2-bromo-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide is Cn1cccc1C(O)CNS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide?
The InChIKey is HVVUKCWESRXTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-16-8-4-6-11(16)12(17)9-15-20(18,19)13-7-3-2-5-10(13)14/h2-8,12,15,17H,9H2,1H3.
What are the key properties of 2-bromo-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide?
2-bromo-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 359.25 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 71781627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).