3-bromo-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]benzenesulfonamide

C14H21BrN2O3S — CID 52936636

IUPAC3-bromo-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCOCCN1CCCC1)c1cccc(Br)c1
InChIInChI=1S/C14H21BrN2O3S/c15-13-4-3-5-14(12-13)21(18,19)16-6-10-20-11-9-17-7-1-2-8-17/h3-5,12,16H,1-2,6-11H2
InChIKeyOOLXYTHLALLRIV-UHFFFAOYSA-N
MW377.30 g/mol
LogP1.84
Rot. Bonds8

About 3-bromo-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]benzenesulfonamide

3-bromo-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]benzenesulfonamide (PubChem CID 52936636) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 3-bromo-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]benzenesulfonamide
PubChem CID52936636
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name3-bromo-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCOCCN1CCCC1)c1cccc(Br)c1
InChIInChI=1S/C14H21BrN2O3S/c15-13-4-3-5-14(12-13)21(18,19)16-6-10-20-11-9-17-7-1-2-8-17/h3-5,12,16H,1-2,6-11H2
InChIKeyOOLXYTHLALLRIV-UHFFFAOYSA-N
XLogP1.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]benzenesulfonamide (CID 52936636) is 3-bromo-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]benzenesulfonamide is O=S(=O)(NCCOCCN1CCCC1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]benzenesulfonamide?
The InChIKey is OOLXYTHLALLRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c15-13-4-3-5-14(12-13)21(18,19)16-6-10-20-11-9-17-7-1-2-8-17/h3-5,12,16H,1-2,6-11H2.
What are the key properties of 3-bromo-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]benzenesulfonamide?
3-bromo-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]benzenesulfonamide has a molecular weight of 377.30 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 52936636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).