N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzenesulfonamide

C23H24N6O3S2 — CID 146000381

IUPACN-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzenesulfonamide
SMILESNc1ccc(NCCNS(=O)(=O)c2ccc(COc3ccccc3-c3csc(N)n3)cc2)nc1
InChIInChI=1S/C23H24N6O3S2/c24-17-7-10-22(27-13-17)26-11-12-28-34(30,31)18-8-5-16(6-9-18)14-32-21-4-2-1-3-19(21)20-15-33-23(25)29-20/h1-10,13,15,28H,11-12,14,24H2,(H2,25,29)(H,26,27)
InChIKeyBNWCYSLYRBKDIU-UHFFFAOYSA-N
MW496.62 g/mol
LogP3.34
Rot. Bonds10

About N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzenesulfonamide

N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzenesulfonamide (PubChem CID 146000381) has the molecular formula C23H24N6O3S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzenesulfonamide
PubChem CID146000381
Molecular FormulaC23H24N6O3S2
Molecular Weight496.62 g/mol
Exact Mass496.14
IUPAC NameN-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzenesulfonamide
SMILESNc1ccc(NCCNS(=O)(=O)c2ccc(COc3ccccc3-c3csc(N)n3)cc2)nc1
InChIInChI=1S/C23H24N6O3S2/c24-17-7-10-22(27-13-17)26-11-12-28-34(30,31)18-8-5-16(6-9-18)14-32-21-4-2-1-3-19(21)20-15-33-23(25)29-20/h1-10,13,15,28H,11-12,14,24H2,(H2,25,29)(H,26,27)
InChIKeyBNWCYSLYRBKDIU-UHFFFAOYSA-N
XLogP3.34
TPSA145.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzenesulfonamide 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 N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzenesulfonamide?
The IUPAC name of N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzenesulfonamide (CID 146000381) is N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzenesulfonamide?
The canonical SMILES for N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzenesulfonamide is Nc1ccc(NCCNS(=O)(=O)c2ccc(COc3ccccc3-c3csc(N)n3)cc2)nc1.
What is the InChIKey of N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzenesulfonamide?
The InChIKey is BNWCYSLYRBKDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S2/c24-17-7-10-22(27-13-17)26-11-12-28-34(30,31)18-8-5-16(6-9-18)14-32-21-4-2-1-3-19(21)20-15-33-23(25)29-20/h1-10,13,15,28H,11-12,14,24H2,(H2,25,29)(H,26,27).
What are the key properties of N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzenesulfonamide?
N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzenesulfonamide has a molecular weight of 496.62 g/mol, XLogP of 3.34, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-amino-2-pyridinyl)amino]ethyl]-4-[[2-(2-amino-1,3-thiazol-4-yl)phenoxy]methyl]benzenesulfonamide is sourced from PubChem (CID 146000381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).