N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-pyridin-4-yl-1H-imidazol-5-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide

C25H26ClN5O4S — CID 10208583

About N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-pyridin-4-yl-1H-imidazol-5-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide

N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-pyridin-4-yl-1H-imidazol-5-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide (PubChem CID 10208583) has the molecular formula C25H26ClN5O4S and a molecular weight of 528.03 g/mol. Its IUPAC name is N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-pyridin-4-yl-1H-imidazol-5-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-pyridin-4-yl-1H-imidazol-5-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
• PubChem CID: 10208583
• Molecular Formula: C25H26ClN5O4S
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.14
• IUPAC Name: N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-pyridin-4-yl-1H-imidazol-5-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cc([C@H](O)CNCCOc2ccc(-c3cnc(-c4ccncc4)[nH]3)cc2)ccc1Cl
• InChI: InChI=1S/C25H26ClN5O4S/c1-36(33,34)31-22-14-19(4-7-21(22)26)24(32)16-28-12-13-35-20-5-2-17(3-6-20)23-15-29-25(30-23)18-8-10-27-11-9-18/h2-11,14-15,24,28,31-32H,12-13,16H2,1H3,(H,29,30)/t24-/m1/s1
• InChIKey: XRFJJYYFCYCASN-XMMPIXPASA-N
• XLogP: 3.87
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.03
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
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-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-pyridin-4-yl-1H-imidazol-5-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-pyridin-4-yl-1H-imidazol-5-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide (CID 10208583) is N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-pyridin-4-yl-1H-imidazol-5-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-pyridin-4-yl-1H-imidazol-5-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-pyridin-4-yl-1H-imidazol-5-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cc([C@H](O)CNCCOc2ccc(-c3cnc(-c4ccncc4)[nH]3)cc2)ccc1Cl.

What is the InChIKey of N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-pyridin-4-yl-1H-imidazol-5-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide?

The InChIKey is XRFJJYYFCYCASN-XMMPIXPASA-N. The full InChI is InChI=1S/C25H26ClN5O4S/c1-36(33,34)31-22-14-19(4-7-21(22)26)24(32)16-28-12-13-35-20-5-2-17(3-6-20)23-15-29-25(30-23)18-8-10-27-11-9-18/h2-11,14-15,24,28,31-32H,12-13,16H2,1H3,(H,29,30)/t24-/m1/s1.

What are the key properties of N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-pyridin-4-yl-1H-imidazol-5-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide?

N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-pyridin-4-yl-1H-imidazol-5-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide has a molecular weight of 528.03 g/mol, XLogP of 3.87, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-pyridin-4-yl-1H-imidazol-5-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10208583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).