N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-4-(2-oxo-4,4-dipropyl-3,1-benzoxazin-1-yl)butan-2-yl]amino]ethyl]phenyl]methanesulfonamide;hydrobromide

C28H42BrN3O6S — CID 68706241

About N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-4-(2-oxo-4,4-dipropyl-3,1-benzoxazin-1-yl)butan-2-yl]amino]ethyl]phenyl]methanesulfonamide;hydrobromide

N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-4-(2-oxo-4,4-dipropyl-3,1-benzoxazin-1-yl)butan-2-yl]amino]ethyl]phenyl]methanesulfonamide;hydrobromide (PubChem CID 68706241) has the molecular formula C28H42BrN3O6S and a molecular weight of 628.63 g/mol. Its IUPAC name is N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-4-(2-oxo-4,4-dipropyl-3,1-benzoxazin-1-yl)butan-2-yl]amino]ethyl]phenyl]methanesulfonamide;hydrobromide.

Molecular Properties

• Compound Name: N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-4-(2-oxo-4,4-dipropyl-3,1-benzoxazin-1-yl)butan-2-yl]amino]ethyl]phenyl]methanesulfonamide;hydrobromide
• PubChem CID: 68706241
• Molecular Formula: C28H42BrN3O6S
• Molecular Weight: 628.63 g/mol
• Exact Mass: 627.20
• IUPAC Name: N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-4-(2-oxo-4,4-dipropyl-3,1-benzoxazin-1-yl)butan-2-yl]amino]ethyl]phenyl]methanesulfonamide;hydrobromide
• SMILES: Br.CCCC1(CCC)OC(=O)N(CCC(C)(C)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccccc21
• InChI: InChI=1S/C28H41N3O6S.BrH/c1-6-14-28(15-7-2)21-10-8-9-11-23(21)31(26(34)37-28)17-16-27(3,4)29-19-25(33)20-12-13-24(32)22(18-20)30-38(5,35)36;/h8-13,18,25,29-30,32-33H,6-7,14-17,19H2,1-5H3;1H
• InChIKey: PKSSWLULJKVQDI-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.63
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-4-(2-oxo-4,4-dipropyl-3,1-benzoxazin-1-yl)butan-2-yl]amino]ethyl]phenyl]methanesulfonamide;hydrobromide?

The IUPAC name of N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-4-(2-oxo-4,4-dipropyl-3,1-benzoxazin-1-yl)butan-2-yl]amino]ethyl]phenyl]methanesulfonamide;hydrobromide (CID 68706241) is N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-4-(2-oxo-4,4-dipropyl-3,1-benzoxazin-1-yl)butan-2-yl]amino]ethyl]phenyl]methanesulfonamide;hydrobromide.

What is the SMILES notation for N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-4-(2-oxo-4,4-dipropyl-3,1-benzoxazin-1-yl)butan-2-yl]amino]ethyl]phenyl]methanesulfonamide;hydrobromide?

The canonical SMILES for N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-4-(2-oxo-4,4-dipropyl-3,1-benzoxazin-1-yl)butan-2-yl]amino]ethyl]phenyl]methanesulfonamide;hydrobromide is Br.CCCC1(CCC)OC(=O)N(CCC(C)(C)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccccc21.

What is the InChIKey of N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-4-(2-oxo-4,4-dipropyl-3,1-benzoxazin-1-yl)butan-2-yl]amino]ethyl]phenyl]methanesulfonamide;hydrobromide?

The InChIKey is PKSSWLULJKVQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O6S.BrH/c1-6-14-28(15-7-2)21-10-8-9-11-23(21)31(26(34)37-28)17-16-27(3,4)29-19-25(33)20-12-13-24(32)22(18-20)30-38(5,35)36;/h8-13,18,25,29-30,32-33H,6-7,14-17,19H2,1-5H3;1H.

What are the key properties of N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-4-(2-oxo-4,4-dipropyl-3,1-benzoxazin-1-yl)butan-2-yl]amino]ethyl]phenyl]methanesulfonamide;hydrobromide?

N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-4-(2-oxo-4,4-dipropyl-3,1-benzoxazin-1-yl)butan-2-yl]amino]ethyl]phenyl]methanesulfonamide;hydrobromide has a molecular weight of 628.63 g/mol, XLogP of 5.59, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-4-(2-oxo-4,4-dipropyl-3,1-benzoxazin-1-yl)butan-2-yl]amino]ethyl]phenyl]methanesulfonamide;hydrobromide is sourced from PubChem (CID 68706241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).