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

C26H36ClN3O6S — CID 87694051

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

N-chloro-N-[5-[(1R)-2-[[4-(4,4-diethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 87694051) has the molecular formula C26H36ClN3O6S and a molecular weight of 554.11 g/mol. Its IUPAC name is N-chloro-N-[5-[(1R)-2-[[4-(4,4-diethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-chloro-N-[5-[(1R)-2-[[4-(4,4-diethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
• PubChem CID: 87694051
• Molecular Formula: C26H36ClN3O6S
• Molecular Weight: 554.11 g/mol
• Exact Mass: 553.20
• IUPAC Name: N-chloro-N-[5-[(1R)-2-[[4-(4,4-diethyl-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)NC[C@H](O)c2ccc(O)c(N(Cl)S(C)(=O)=O)c2)c2ccccc21
• InChI: InChI=1S/C26H36ClN3O6S/c1-6-26(7-2)19-10-8-9-11-20(19)29(24(33)36-26)15-14-25(3,4)28-17-23(32)18-12-13-22(31)21(16-18)30(27)37(5,34)35/h8-13,16,23,28,31-32H,6-7,14-15,17H2,1-5H3/t23-/m0/s1
• InChIKey: RZUBOADQUDIFKI-QHCPKHFHSA-N
• XLogP: 4.78
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.11
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-chloro-N-[5-[(1R)-2-[[4-(4,4-diethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide (CID 87694051) is N-chloro-N-[5-[(1R)-2-[[4-(4,4-diethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide.

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

The canonical SMILES for N-chloro-N-[5-[(1R)-2-[[4-(4,4-diethyl-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)NC[C@H](O)c2ccc(O)c(N(Cl)S(C)(=O)=O)c2)c2ccccc21.

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

The InChIKey is RZUBOADQUDIFKI-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H36ClN3O6S/c1-6-26(7-2)19-10-8-9-11-20(19)29(24(33)36-26)15-14-25(3,4)28-17-23(32)18-12-13-22(31)21(16-18)30(27)37(5,34)35/h8-13,16,23,28,31-32H,6-7,14-15,17H2,1-5H3/t23-/m0/s1.

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

N-chloro-N-[5-[(1R)-2-[[4-(4,4-diethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 554.11 g/mol, XLogP of 4.78, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-chloro-N-[5-[(1R)-2-[[4-(4,4-diethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 87694051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).