N-[5-[2-[[4-(4,4-diethyl-8-methoxy-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide

C27H39N3O7S — CID 11570266

About N-[5-[2-[[4-(4,4-diethyl-8-methoxy-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide

N-[5-[2-[[4-(4,4-diethyl-8-methoxy-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 11570266) has the molecular formula C27H39N3O7S and a molecular weight of 549.69 g/mol. Its IUPAC name is N-[5-[2-[[4-(4,4-diethyl-8-methoxy-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-[[4-(4,4-diethyl-8-methoxy-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
• PubChem CID: 11570266
• Molecular Formula: C27H39N3O7S
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.25
• IUPAC Name: N-[5-[2-[[4-(4,4-diethyl-8-methoxy-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
• SMILES: CCC1(CC)OC(=O)N(CCC(C)(C)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)c2c(OC)cccc21
• InChI: InChI=1S/C27H39N3O7S/c1-7-27(8-2)19-10-9-11-23(36-5)24(19)30(25(33)37-27)15-14-26(3,4)28-17-22(32)18-12-13-21(31)20(16-18)29-38(6,34)35/h9-13,16,22,28-29,31-32H,7-8,14-15,17H2,1-6H3
• InChIKey: DIPFJPPOCUOFBS-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[4-(4,4-diethyl-8-methoxy-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?

The IUPAC name of N-[5-[2-[[4-(4,4-diethyl-8-methoxy-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide (CID 11570266) is N-[5-[2-[[4-(4,4-diethyl-8-methoxy-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide.

What is the SMILES notation for N-[5-[2-[[4-(4,4-diethyl-8-methoxy-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?

The canonical SMILES for N-[5-[2-[[4-(4,4-diethyl-8-methoxy-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide is CCC1(CC)OC(=O)N(CCC(C)(C)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)c2c(OC)cccc21.

What is the InChIKey of N-[5-[2-[[4-(4,4-diethyl-8-methoxy-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?

The InChIKey is DIPFJPPOCUOFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O7S/c1-7-27(8-2)19-10-9-11-23(36-5)24(19)30(25(33)37-27)15-14-26(3,4)28-17-22(32)18-12-13-21(31)20(16-18)29-38(6,34)35/h9-13,16,22,28-29,31-32H,7-8,14-15,17H2,1-6H3.

What are the key properties of N-[5-[2-[[4-(4,4-diethyl-8-methoxy-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?

N-[5-[2-[[4-(4,4-diethyl-8-methoxy-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 549.69 g/mol, XLogP of 4.24, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[[4-(4,4-diethyl-8-methoxy-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 11570266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).