N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide

C23H23BrClN3O4S — CID 70034972

About N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide

N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (PubChem CID 70034972) has the molecular formula C23H23BrClN3O4S and a molecular weight of 552.88 g/mol. Its IUPAC name is N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
• PubChem CID: 70034972
• Molecular Formula: C23H23BrClN3O4S
• Molecular Weight: 552.88 g/mol
• Exact Mass: 551.03
• IUPAC Name: N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cc([C@@H](O)CNCCOc2ccc3c(c2)[nH]c2cc(Cl)ccc23)ccc1Br
• InChI: InChI=1S/C23H23BrClN3O4S/c1-33(30,31)28-22-10-14(2-7-19(22)24)23(29)13-26-8-9-32-16-4-6-18-17-5-3-15(25)11-20(17)27-21(18)12-16/h2-7,10-12,23,26-29H,8-9,13H2,1H3/t23-/m0/s1
• InChIKey: HKLIIMOZZZMXGM-QHCPKHFHSA-N
• XLogP: 4.81
• TPSA: 103.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.88
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (CID 70034972) is N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cc([C@@H](O)CNCCOc2ccc3c(c2)[nH]c2cc(Cl)ccc23)ccc1Br.

What is the InChIKey of N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?

The InChIKey is HKLIIMOZZZMXGM-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23BrClN3O4S/c1-33(30,31)28-22-10-14(2-7-19(22)24)23(29)13-26-8-9-32-16-4-6-18-17-5-3-15(25)11-20(17)27-21(18)12-16/h2-7,10-12,23,26-29H,8-9,13H2,1H3/t23-/m0/s1.

What are the key properties of N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?

N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide has a molecular weight of 552.88 g/mol, XLogP of 4.81, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 70034972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).