(2R)-4-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C33H31N3O6S — CID 125050718

About (2R)-4-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125050718) has the molecular formula C33H31N3O6S and a molecular weight of 597.69 g/mol. Its IUPAC name is (2R)-4-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125050718
• Molecular Formula: C33H31N3O6S
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.19
• IUPAC Name: (2R)-4-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(NCCc1ccccc1)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c2ccccc2O1
• InChI: InChI=1S/C33H31N3O6S/c37-32(23-41-26-14-16-27(17-15-26)43(39,40)36-21-19-25-10-4-5-11-28(25)36)35-22-31(42-30-13-7-6-12-29(30)35)33(38)34-20-18-24-8-2-1-3-9-24/h1-17,31H,18-23H2,(H,34,38)/t31-/m1/s1
• InChIKey: XXOMHDBWFOXGAT-WJOKGBTCSA-N
• XLogP: 3.97
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-4-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125050718) is (2R)-4-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-4-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-4-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCCc1ccccc1)[C@H]1CN(C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c2ccccc2O1.

What is the InChIKey of (2R)-4-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is XXOMHDBWFOXGAT-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H31N3O6S/c37-32(23-41-26-14-16-27(17-15-26)43(39,40)36-21-19-25-10-4-5-11-28(25)36)35-22-31(42-30-13-7-6-12-29(30)35)33(38)34-20-18-24-8-2-1-3-9-24/h1-17,31H,18-23H2,(H,34,38)/t31-/m1/s1.

What are the key properties of (2R)-4-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-4-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 597.69 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[2-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125050718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).