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

C31H37N3O7S2 — CID 125070862

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

(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125070862) has the molecular formula C31H37N3O7S2 and a molecular weight of 627.79 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125070862
• Molecular Formula: C31H37N3O7S2
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.21
• IUPAC Name: (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N3CCCC3)cc1)O2
• InChI: InChI=1S/C31H37N3O7S2/c1-31(2,3)23-11-16-28-27(21-23)34(43(38,39)25-9-5-4-6-10-25)22-29(41-28)30(35)32-17-20-40-24-12-14-26(15-13-24)42(36,37)33-18-7-8-19-33/h4-6,9-16,21,29H,7-8,17-20,22H2,1-3H3,(H,32,35)/t29-/m1/s1
• InChIKey: CIUUTXUCWYWYBV-GDLZYMKVSA-N
• XLogP: 3.92
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125070862) is (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N3CCCC3)cc1)O2.

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

The InChIKey is CIUUTXUCWYWYBV-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H37N3O7S2/c1-31(2,3)23-11-16-28-27(21-23)34(43(38,39)25-9-5-4-6-10-25)22-29(41-28)30(35)32-17-20-40-24-12-14-26(15-13-24)42(36,37)33-18-7-8-19-33/h4-6,9-16,21,29H,7-8,17-20,22H2,1-3H3,(H,32,35)/t29-/m1/s1.

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

(2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 627.79 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(benzenesulfonyl)-6-tert-butyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125070862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).