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

C21H24N2O6S — CID 94021843

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

ethyl 2-methyl-3-[[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate (PubChem CID 94021843) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is ethyl 2-methyl-3-[[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-methyl-3-[[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
• PubChem CID: 94021843
• Molecular Formula: C21H24N2O6S
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.14
• IUPAC Name: ethyl 2-methyl-3-[[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1C
• InChI: InChI=1S/C21H24N2O6S/c1-5-28-21(25)15-7-6-8-16(14(15)3)22-20(24)19-12-23(30(4,26)27)17-11-13(2)9-10-18(17)29-19/h6-11,19H,5,12H2,1-4H3,(H,22,24)/t19-/m0/s1
• InChIKey: LUGDSAIRPCZBDP-IBGZPJMESA-N
• XLogP: 2.65
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-methyl-3-[[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate (CID 94021843) is ethyl 2-methyl-3-[[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate.

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

The canonical SMILES for ethyl 2-methyl-3-[[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C)ccc3O2)c1C.

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

The InChIKey is LUGDSAIRPCZBDP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-5-28-21(25)15-7-6-8-16(14(15)3)22-20(24)19-12-23(30(4,26)27)17-11-13(2)9-10-18(17)29-19/h6-11,19H,5,12H2,1-4H3,(H,22,24)/t19-/m0/s1.

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

ethyl 2-methyl-3-[[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate has a molecular weight of 432.50 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-methyl-3-[[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 94021843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).