(2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C30H33N3O6S — CID 100800668

About (2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100800668) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is (2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100800668
• Molecular Formula: C30H33N3O6S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.21
• IUPAC Name: (2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1
• InChI: InChI=1S/C30H33N3O6S/c1-38-24-13-15-25(16-14-24)40(36,37)32-19-7-10-23(20-32)30(35)33-21-28(39-27-12-6-5-11-26(27)33)29(34)31-18-17-22-8-3-2-4-9-22/h2-6,8-9,11-16,23,28H,7,10,17-21H2,1H3,(H,31,34)/t23-,28+/m1/s1
• InChIKey: FFQMWFXEUXXFJH-LXFBAYGMSA-N
• XLogP: 3.25
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100800668) is (2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C[C@@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1.

What is the InChIKey of (2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is FFQMWFXEUXXFJH-LXFBAYGMSA-N. The full InChI is InChI=1S/C30H33N3O6S/c1-38-24-13-15-25(16-14-24)40(36,37)32-19-7-10-23(20-32)30(35)33-21-28(39-27-12-6-5-11-26(27)33)29(34)31-18-17-22-8-3-2-4-9-22/h2-6,8-9,11-16,23,28H,7,10,17-21H2,1H3,(H,31,34)/t23-,28+/m1/s1.

What are the key properties of (2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100800668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).