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

C32H37N3O6S — CID 125047785

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

(2R)-4-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125047785) has the molecular formula C32H37N3O6S and a molecular weight of 591.73 g/mol. Its IUPAC name is (2R)-4-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125047785
• Molecular Formula: C32H37N3O6S
• Molecular Weight: 591.73 g/mol
• Exact Mass: 591.24
• IUPAC Name: (2R)-4-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1C
• InChI: InChI=1S/C32H37N3O6S/c1-3-40-28-16-15-26(20-23(28)2)42(38,39)34-19-9-12-25(21-34)32(37)35-22-30(41-29-14-8-7-13-27(29)35)31(36)33-18-17-24-10-5-4-6-11-24/h4-8,10-11,13-16,20,25,30H,3,9,12,17-19,21-22H2,1-2H3,(H,33,36)/t25-,30+/m0/s1
• InChIKey: DXORMKYXALCYDK-SETSBSEESA-N
• XLogP: 3.95
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.73
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-4-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125047785) is (2R)-4-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2R)-4-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)C2)cc1C.

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

The InChIKey is DXORMKYXALCYDK-SETSBSEESA-N. The full InChI is InChI=1S/C32H37N3O6S/c1-3-40-28-16-15-26(20-23(28)2)42(38,39)34-19-9-12-25(21-34)32(37)35-22-30(41-29-14-8-7-13-27(29)35)31(36)33-18-17-24-10-5-4-6-11-24/h4-8,10-11,13-16,20,25,30H,3,9,12,17-19,21-22H2,1-2H3,(H,33,36)/t25-,30+/m0/s1.

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

(2R)-4-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 591.73 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125047785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).