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

C38H39N3O6S2 — CID 70034079

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

N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylsulfonylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (PubChem CID 70034079) has the molecular formula C38H39N3O6S2 and a molecular weight of 697.88 g/mol. Its IUPAC name is N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylsulfonylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylsulfonylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
• PubChem CID: 70034079
• Molecular Formula: C38H39N3O6S2
• Molecular Weight: 697.88 g/mol
• Exact Mass: 697.23
• IUPAC Name: N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylsulfonylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)c1ccc2c3ccc(OCCNC[C@H](O)c4cccc(N(Cc5ccccc5)S(C)(=O)=O)c4)cc3n(Cc3ccccc3)c2c1
• InChI: InChI=1S/C38H39N3O6S2/c1-48(43,44)33-17-19-35-34-18-16-32(23-36(34)40(37(35)24-33)26-28-10-5-3-6-11-28)47-21-20-39-25-38(42)30-14-9-15-31(22-30)41(49(2,45)46)27-29-12-7-4-8-13-29/h3-19,22-24,38-39,42H,20-21,25-27H2,1-2H3/t38-/m0/s1
• InChIKey: LYAHEGUNZMEQIZ-LHEWISCISA-N
• XLogP: 5.91
• TPSA: 117.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.88
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methylsulfonylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?

The IUPAC name of N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylsulfonylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (CID 70034079) is N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylsulfonylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylsulfonylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is CS(=O)(=O)c1ccc2c3ccc(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-methylsulfonylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?

The InChIKey is LYAHEGUNZMEQIZ-LHEWISCISA-N. The full InChI is InChI=1S/C38H39N3O6S2/c1-48(43,44)33-17-19-35-34-18-16-32(23-36(34)40(37(35)24-33)26-28-10-5-3-6-11-28)47-21-20-39-25-38(42)30-14-9-15-31(22-30)41(49(2,45)46)27-29-12-7-4-8-13-29/h3-19,22-24,38-39,42H,20-21,25-27H2,1-2H3/t38-/m0/s1.

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

N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylsulfonylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide has a molecular weight of 697.88 g/mol, XLogP of 5.91, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[3-[(1R)-2-[2-(9-benzyl-7-methylsulfonylcarbazol-2-yl)oxyethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 70034079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).