3-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide

C12H14BrN3O2S — CID 51089998

IUPAC3-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
SMILESCn1ccnc1CCNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H14BrN3O2S/c1-16-8-7-14-12(16)5-6-15-19(17,18)11-4-2-3-10(13)9-11/h2-4,7-9,15H,5-6H2,1H3
InChIKeyLVERFLGAFQKPAU-UHFFFAOYSA-N
MW344.23 g/mol
LogP1.70
Rot. Bonds5

About 3-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide

3-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide (PubChem CID 51089998) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is 3-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
PubChem CID51089998
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name3-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
SMILESCn1ccnc1CCNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H14BrN3O2S/c1-16-8-7-14-12(16)5-6-15-19(17,18)11-4-2-3-10(13)9-11/h2-4,7-9,15H,5-6H2,1H3
InChIKeyLVERFLGAFQKPAU-UHFFFAOYSA-N
XLogP1.70
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide (CID 51089998) is 3-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide is Cn1ccnc1CCNS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide?
The InChIKey is LVERFLGAFQKPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-16-8-7-14-12(16)5-6-15-19(17,18)11-4-2-3-10(13)9-11/h2-4,7-9,15H,5-6H2,1H3.
What are the key properties of 3-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide?
3-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 344.23 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 51089998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).