N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-ethoxycarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide

C39H41N3O5S — CID 70037503

About N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-ethoxycarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide

N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-ethoxycarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (PubChem CID 70037503) has the molecular formula C39H41N3O5S and a molecular weight of 663.84 g/mol. Its IUPAC name is N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-ethoxycarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-ethoxycarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
• PubChem CID: 70037503
• Molecular Formula: C39H41N3O5S
• Molecular Weight: 663.84 g/mol
• Exact Mass: 663.28
• IUPAC Name: N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-ethoxycarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
• SMILES: CCOc1ccc2c3ccc(OCCNC[C@H](O)c4cccc(N(Cc5ccccc5)S(C)(=O)=O)c4)cc3n(Cc3ccccc3)c2c1
• InChI: InChI=1S/C39H41N3O5S/c1-3-46-33-17-19-35-36-20-18-34(25-38(36)41(37(35)24-33)27-29-11-6-4-7-12-29)47-22-21-40-26-39(43)31-15-10-16-32(23-31)42(48(2,44)45)28-30-13-8-5-9-14-30/h4-20,23-25,39-40,43H,3,21-22,26-28H2,1-2H3/t39-/m0/s1
• InChIKey: GHGKHENHABEPCC-KDXMTYKHSA-N
• XLogP: 6.91
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.84
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
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-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-ethoxycarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?

The IUPAC name of N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-ethoxycarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (CID 70037503) is N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-ethoxycarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-ethoxycarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?

The canonical SMILES for N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-ethoxycarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is CCOc1ccc2c3ccc(OCCNC[C@H](O)c4cccc(N(Cc5ccccc5)S(C)(=O)=O)c4)cc3n(Cc3ccccc3)c2c1.

What is the InChIKey of N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-ethoxycarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?

The InChIKey is GHGKHENHABEPCC-KDXMTYKHSA-N. The full InChI is InChI=1S/C39H41N3O5S/c1-3-46-33-17-19-35-36-20-18-34(25-38(36)41(37(35)24-33)27-29-11-6-4-7-12-29)47-22-21-40-26-39(43)31-15-10-16-32(23-31)42(48(2,44)45)28-30-13-8-5-9-14-30/h4-20,23-25,39-40,43H,3,21-22,26-28H2,1-2H3/t39-/m0/s1.

What are the key properties of N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-ethoxycarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?

N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-ethoxycarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide has a molecular weight of 663.84 g/mol, XLogP of 6.91, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-ethoxycarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 70037503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).