methyl 2-chloro-5-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate

C19H19ClN2O6S — CID 43925103

About methyl 2-chloro-5-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate

methyl 2-chloro-5-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate (PubChem CID 43925103) has the molecular formula C19H19ClN2O6S and a molecular weight of 438.89 g/mol. Its IUPAC name is methyl 2-chloro-5-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
• PubChem CID: 43925103
• Molecular Formula: C19H19ClN2O6S
• Molecular Weight: 438.89 g/mol
• Exact Mass: 438.07
• IUPAC Name: methyl 2-chloro-5-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
• SMILES: COC(=O)c1cc(NC(=O)C2CN(S(C)(=O)=O)c3cc(C)ccc3O2)ccc1Cl
• InChI: InChI=1S/C19H19ClN2O6S/c1-11-4-7-16-15(8-11)22(29(3,25)26)10-17(28-16)18(23)21-12-5-6-14(20)13(9-12)19(24)27-2/h4-9,17H,10H2,1-3H3,(H,21,23)
• InChIKey: PFWIDVLHAUBBQA-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.89
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate?

The IUPAC name of methyl 2-chloro-5-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate (CID 43925103) is methyl 2-chloro-5-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate.

What is the SMILES notation for methyl 2-chloro-5-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate?

The canonical SMILES for methyl 2-chloro-5-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate is COC(=O)c1cc(NC(=O)C2CN(S(C)(=O)=O)c3cc(C)ccc3O2)ccc1Cl.

What is the InChIKey of methyl 2-chloro-5-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate?

The InChIKey is PFWIDVLHAUBBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6S/c1-11-4-7-16-15(8-11)22(29(3,25)26)10-17(28-16)18(23)21-12-5-6-14(20)13(9-12)19(24)27-2/h4-9,17H,10H2,1-3H3,(H,21,23).

What are the key properties of methyl 2-chloro-5-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate?

methyl 2-chloro-5-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate has a molecular weight of 438.89 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-5-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 43925103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).