methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate

C22H26N2O6S — CID 43920312

About methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate

methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate (PubChem CID 43920312) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
• PubChem CID: 43920312
• Molecular Formula: C22H26N2O6S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.15
• IUPAC Name: methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)C2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1
• InChI: InChI=1S/C22H26N2O6S/c1-22(2,3)15-8-11-18-17(12-15)24(31(5,27)28)13-19(30-18)20(25)23-16-9-6-14(7-10-16)21(26)29-4/h6-12,19H,13H2,1-5H3,(H,23,25)
• InChIKey: KNROOJQXAHUUNS-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate?

The IUPAC name of methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate (CID 43920312) is methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate.

What is the SMILES notation for methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate?

The canonical SMILES for methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)C2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1.

What is the InChIKey of methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate?

The InChIKey is KNROOJQXAHUUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-22(2,3)15-8-11-18-17(12-15)24(31(5,27)28)13-19(30-18)20(25)23-16-9-6-14(7-10-16)21(26)29-4/h6-12,19H,13H2,1-5H3,(H,23,25).

What are the key properties of methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate?

methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate has a molecular weight of 446.53 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 43920312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).