ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate

C24H27N3O7S — CID 93053196

About ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate

ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 93053196) has the molecular formula C24H27N3O7S and a molecular weight of 501.56 g/mol. Its IUPAC name is ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
• PubChem CID: 93053196
• Molecular Formula: C24H27N3O7S
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.16
• IUPAC Name: ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)C2)cc1
• InChI: InChI=1S/C24H27N3O7S/c1-3-33-24(30)16-6-8-18(9-7-16)25-23(29)17-5-4-10-27(13-17)35(31,32)21-12-20-19(11-15(21)2)26-22(28)14-34-20/h6-9,11-12,17H,3-5,10,13-14H2,1-2H3,(H,25,29)(H,26,28)/t17-/m0/s1
• InChIKey: GBFHLLRCRGMSPS-KRWDZBQOSA-N
• XLogP: 2.54
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate (CID 93053196) is ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)C2)cc1.

What is the InChIKey of ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate?

The InChIKey is GBFHLLRCRGMSPS-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N3O7S/c1-3-33-24(30)16-6-8-18(9-7-16)25-23(29)17-5-4-10-27(13-17)35(31,32)21-12-20-19(11-15(21)2)26-22(28)14-34-20/h6-9,11-12,17H,3-5,10,13-14H2,1-2H3,(H,25,29)(H,26,28)/t17-/m0/s1.

What are the key properties of ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate?

ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 501.56 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 93053196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).