4-bromo-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide

C13H19BrN2O2S — CID 5063625

IUPAC4-bromo-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
SMILESCN1CCCC1CCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O2S/c1-16-10-2-3-12(16)8-9-15-19(17,18)13-6-4-11(14)5-7-13/h4-7,12,15H,2-3,8-10H2,1H3
InChIKeyAHHTZXULJDISNC-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.21
Rot. Bonds5

About 4-bromo-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide

4-bromo-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide (PubChem CID 5063625) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 4-bromo-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
PubChem CID5063625
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name4-bromo-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
SMILESCN1CCCC1CCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O2S/c1-16-10-2-3-12(16)8-9-15-19(17,18)13-6-4-11(14)5-7-13/h4-7,12,15H,2-3,8-10H2,1H3
InChIKeyAHHTZXULJDISNC-UHFFFAOYSA-N
XLogP2.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide (CID 5063625) is 4-bromo-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide is CN1CCCC1CCNS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide?
The InChIKey is AHHTZXULJDISNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-16-10-2-3-12(16)8-9-15-19(17,18)13-6-4-11(14)5-7-13/h4-7,12,15H,2-3,8-10H2,1H3.
What are the key properties of 4-bromo-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide?
4-bromo-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide has a molecular weight of 347.28 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 5063625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).