diethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-phenyl-2,3-dihydro-1,3-benzoxazine-4,4-dicarboxylate

C27H28N2O7S — CID 139200949

IUPACdiethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-phenyl-2,3-dihydro-1,3-benzoxazine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H](c2ccccc2)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc21
InChIInChI=1S/C27H28N2O7S/c1-4-34-25(30)27(26(31)35-5-2)22-17-20(29-37(32,33)21-14-11-18(3)12-15-21)13-16-23(22)36-24(28-27)19-9-7-6-8-10-19/h6-17,24,28-29H,4-5H2,1-3H3/t24-/m0/s1
InChIKeyCWHIUBQZMVDXCB-DEOSSOPVSA-N
MW524.60 g/mol
LogP3.80
Rot. Bonds8

About diethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-phenyl-2,3-dihydro-1,3-benzoxazine-4,4-dicarboxylate

diethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-phenyl-2,3-dihydro-1,3-benzoxazine-4,4-dicarboxylate (PubChem CID 139200949) has the molecular formula C27H28N2O7S and a molecular weight of 524.60 g/mol. Its IUPAC name is diethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-phenyl-2,3-dihydro-1,3-benzoxazine-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-phenyl-2,3-dihydro-1,3-benzoxazine-4,4-dicarboxylate
PubChem CID139200949
Molecular FormulaC27H28N2O7S
Molecular Weight524.60 g/mol
Exact Mass524.16
IUPAC Namediethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-phenyl-2,3-dihydro-1,3-benzoxazine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H](c2ccccc2)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc21
InChIInChI=1S/C27H28N2O7S/c1-4-34-25(30)27(26(31)35-5-2)22-17-20(29-37(32,33)21-14-11-18(3)12-15-21)13-16-23(22)36-24(28-27)19-9-7-6-8-10-19/h6-17,24,28-29H,4-5H2,1-3H3/t24-/m0/s1
InChIKeyCWHIUBQZMVDXCB-DEOSSOPVSA-N
XLogP3.80
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-phenyl-2,3-dihydro-1,3-benzoxazine-4,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-phenyl-2,3-dihydro-1,3-benzoxazine-4,4-dicarboxylate?
The IUPAC name of diethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-phenyl-2,3-dihydro-1,3-benzoxazine-4,4-dicarboxylate (CID 139200949) is diethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-phenyl-2,3-dihydro-1,3-benzoxazine-4,4-dicarboxylate.
What is the SMILES notation for diethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-phenyl-2,3-dihydro-1,3-benzoxazine-4,4-dicarboxylate?
The canonical SMILES for diethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-phenyl-2,3-dihydro-1,3-benzoxazine-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N[C@H](c2ccccc2)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc21.
What is the InChIKey of diethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-phenyl-2,3-dihydro-1,3-benzoxazine-4,4-dicarboxylate?
The InChIKey is CWHIUBQZMVDXCB-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N2O7S/c1-4-34-25(30)27(26(31)35-5-2)22-17-20(29-37(32,33)21-14-11-18(3)12-15-21)13-16-23(22)36-24(28-27)19-9-7-6-8-10-19/h6-17,24,28-29H,4-5H2,1-3H3/t24-/m0/s1.
What are the key properties of diethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-phenyl-2,3-dihydro-1,3-benzoxazine-4,4-dicarboxylate?
diethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-phenyl-2,3-dihydro-1,3-benzoxazine-4,4-dicarboxylate has a molecular weight of 524.60 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-phenyl-2,3-dihydro-1,3-benzoxazine-4,4-dicarboxylate is sourced from PubChem (CID 139200949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).