5-bromo-N-butyl-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-sulfonamide

C13H22BrN3O3S — CID 62159278

IUPAC5-bromo-N-butyl-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-sulfonamide
SMILESCCCCN(CCO)S(=O)(=O)c1cc(Br)cnc1NCC
InChIInChI=1S/C13H22BrN3O3S/c1-3-5-6-17(7-8-18)21(19,20)12-9-11(14)10-16-13(12)15-4-2/h9-10,18H,3-8H2,1-2H3,(H,15,16)
InChIKeyHNEFGTPRCRIYFT-UHFFFAOYSA-N
MW380.31 g/mol
LogP2.06
Rot. Bonds9

About 5-bromo-N-butyl-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-sulfonamide

5-bromo-N-butyl-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-sulfonamide (PubChem CID 62159278) has the molecular formula C13H22BrN3O3S and a molecular weight of 380.31 g/mol. Its IUPAC name is 5-bromo-N-butyl-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-butyl-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-sulfonamide
PubChem CID62159278
Molecular FormulaC13H22BrN3O3S
Molecular Weight380.31 g/mol
Exact Mass379.06
IUPAC Name5-bromo-N-butyl-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-sulfonamide
SMILESCCCCN(CCO)S(=O)(=O)c1cc(Br)cnc1NCC
InChIInChI=1S/C13H22BrN3O3S/c1-3-5-6-17(7-8-18)21(19,20)12-9-11(14)10-16-13(12)15-4-2/h9-10,18H,3-8H2,1-2H3,(H,15,16)
InChIKeyHNEFGTPRCRIYFT-UHFFFAOYSA-N
XLogP2.06
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-bromo-N-butyl-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-butyl-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-sulfonamide?
The IUPAC name of 5-bromo-N-butyl-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-sulfonamide (CID 62159278) is 5-bromo-N-butyl-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-sulfonamide.
What is the SMILES notation for 5-bromo-N-butyl-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-sulfonamide?
The canonical SMILES for 5-bromo-N-butyl-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-sulfonamide is CCCCN(CCO)S(=O)(=O)c1cc(Br)cnc1NCC.
What is the InChIKey of 5-bromo-N-butyl-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-sulfonamide?
The InChIKey is HNEFGTPRCRIYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O3S/c1-3-5-6-17(7-8-18)21(19,20)12-9-11(14)10-16-13(12)15-4-2/h9-10,18H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 5-bromo-N-butyl-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-sulfonamide?
5-bromo-N-butyl-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-sulfonamide has a molecular weight of 380.31 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-butyl-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 62159278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).