ethyl 4-[[(2S)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate

C25H24N2O7S — CID 95080847

About ethyl 4-[[(2S)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate

ethyl 4-[[(2S)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate (PubChem CID 95080847) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is ethyl 4-[[(2S)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(2S)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
• PubChem CID: 95080847
• Molecular Formula: C25H24N2O7S
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.13
• IUPAC Name: ethyl 4-[[(2S)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1
• InChI: InChI=1S/C25H24N2O7S/c1-3-33-25(29)17-8-10-18(11-9-17)26-24(28)23-16-27(21-6-4-5-7-22(21)34-23)35(30,31)20-14-12-19(32-2)13-15-20/h4-15,23H,3,16H2,1-2H3,(H,26,28)/t23-/m0/s1
• InChIKey: PECOTZNGDWXILN-QHCPKHFHSA-N
• XLogP: 3.47
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[(2S)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate (CID 95080847) is ethyl 4-[[(2S)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[(2S)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1.

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

The InChIKey is PECOTZNGDWXILN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-3-33-25(29)17-8-10-18(11-9-17)26-24(28)23-16-27(21-6-4-5-7-22(21)34-23)35(30,31)20-14-12-19(32-2)13-15-20/h4-15,23H,3,16H2,1-2H3,(H,26,28)/t23-/m0/s1.

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

ethyl 4-[[(2S)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate has a molecular weight of 496.54 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(2S)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 95080847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).