(2R)-6-tert-butyl-4-methylsulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H35N3O8S2 — CID 125072015

About (2R)-6-tert-butyl-4-methylsulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-tert-butyl-4-methylsulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125072015) has the molecular formula C26H35N3O8S2 and a molecular weight of 581.71 g/mol. Its IUPAC name is (2R)-6-tert-butyl-4-methylsulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-6-tert-butyl-4-methylsulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125072015
• Molecular Formula: C26H35N3O8S2
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.19
• IUPAC Name: (2R)-6-tert-butyl-4-methylsulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N3CCOCC3)cc1)O2
• InChI: InChI=1S/C26H35N3O8S2/c1-26(2,3)19-5-10-23-22(17-19)29(38(4,31)32)18-24(37-23)25(30)27-11-14-36-20-6-8-21(9-7-20)39(33,34)28-12-15-35-16-13-28/h5-10,17,24H,11-16,18H2,1-4H3,(H,27,30)/t24-/m1/s1
• InChIKey: WEMDSWFZRYBOKR-XMMPIXPASA-N
• XLogP: 1.73
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-6-tert-butyl-4-methylsulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-6-tert-butyl-4-methylsulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125072015) is (2R)-6-tert-butyl-4-methylsulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-6-tert-butyl-4-methylsulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-6-tert-butyl-4-methylsulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N3CCOCC3)cc1)O2.

What is the InChIKey of (2R)-6-tert-butyl-4-methylsulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is WEMDSWFZRYBOKR-XMMPIXPASA-N. The full InChI is InChI=1S/C26H35N3O8S2/c1-26(2,3)19-5-10-23-22(17-19)29(38(4,31)32)18-24(37-23)25(30)27-11-14-36-20-6-8-21(9-7-20)39(33,34)28-12-15-35-16-13-28/h5-10,17,24H,11-16,18H2,1-4H3,(H,27,30)/t24-/m1/s1.

What are the key properties of (2R)-6-tert-butyl-4-methylsulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-6-tert-butyl-4-methylsulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 581.71 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-tert-butyl-4-methylsulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125072015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).