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

C24H23BrN4O4S — CID 70034319

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

N-[2-bromo-5-[(1S)-2-[2-[(7-cyano-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (PubChem CID 70034319) has the molecular formula C24H23BrN4O4S and a molecular weight of 543.44 g/mol. Its IUPAC name is N-[2-bromo-5-[(1S)-2-[2-[(7-cyano-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-bromo-5-[(1S)-2-[2-[(7-cyano-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
• PubChem CID: 70034319
• Molecular Formula: C24H23BrN4O4S
• Molecular Weight: 543.44 g/mol
• Exact Mass: 542.06
• IUPAC Name: N-[2-bromo-5-[(1S)-2-[2-[(7-cyano-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cc([C@H](O)CNCCOc2ccc3c(c2)[nH]c2cc(C#N)ccc23)ccc1Br
• InChI: InChI=1S/C24H23BrN4O4S/c1-34(31,32)29-23-11-16(3-7-20(23)25)24(30)14-27-8-9-33-17-4-6-19-18-5-2-15(13-26)10-21(18)28-22(19)12-17/h2-7,10-12,24,27-30H,8-9,14H2,1H3/t24-/m1/s1
• InChIKey: WTLXZCFGKLXEPI-XMMPIXPASA-N
• XLogP: 4.03
• TPSA: 127.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.44
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[(1S)-2-[2-[(7-cyano-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-bromo-5-[(1S)-2-[2-[(7-cyano-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (CID 70034319) is N-[2-bromo-5-[(1S)-2-[2-[(7-cyano-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.

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

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

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

The InChIKey is WTLXZCFGKLXEPI-XMMPIXPASA-N. The full InChI is InChI=1S/C24H23BrN4O4S/c1-34(31,32)29-23-11-16(3-7-20(23)25)24(30)14-27-8-9-33-17-4-6-19-18-5-2-15(13-26)10-21(18)28-22(19)12-17/h2-7,10-12,24,27-30H,8-9,14H2,1H3/t24-/m1/s1.

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

N-[2-bromo-5-[(1S)-2-[2-[(7-cyano-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide has a molecular weight of 543.44 g/mol, XLogP of 4.03, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-bromo-5-[(1S)-2-[2-[(7-cyano-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 70034319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).