N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide

C29H34N4O3S2 — CID 19420610

About N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide

N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide (PubChem CID 19420610) has the molecular formula C29H34N4O3S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide
• PubChem CID: 19420610
• Molecular Formula: C29H34N4O3S2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.21
• IUPAC Name: N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide
• SMILES: CCCCCc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(CCNCC(O)c4cccnc4)cc3)cc2)s1
• InChI: InChI=1S/C29H34N4O3S2/c1-2-3-4-7-29-32-21-28(37-29)23-10-14-26(15-11-23)38(35,36)33-25-12-8-22(9-13-25)16-18-31-20-27(34)24-6-5-17-30-19-24/h5-6,8-15,17,19,21,27,31,33-34H,2-4,7,16,18,20H2,1H3
• InChIKey: AUCNOZNUPUQIKL-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide?

The IUPAC name of N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide (CID 19420610) is N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide.

What is the SMILES notation for N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide?

The canonical SMILES for N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide is CCCCCc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(CCNCC(O)c4cccnc4)cc3)cc2)s1.

What is the InChIKey of N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide?

The InChIKey is AUCNOZNUPUQIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S2/c1-2-3-4-7-29-32-21-28(37-29)23-10-14-26(15-11-23)38(35,36)33-25-12-8-22(9-13-25)16-18-31-20-27(34)24-6-5-17-30-19-24/h5-6,8-15,17,19,21,27,31,33-34H,2-4,7,16,18,20H2,1H3.

What are the key properties of N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide?

N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide has a molecular weight of 550.75 g/mol, XLogP of 5.60, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 19420610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).