4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C33H32N2O5S — CID 43916849

About 4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43916849) has the molecular formula C33H32N2O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is 4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 43916849
• Molecular Formula: C33H32N2O5S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.20
• IUPAC Name: 4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)C3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)c2)cc1
• InChI: InChI=1S/C33H32N2O5S/c1-33(2,3)26-18-16-24(17-19-26)31(36)25-12-9-13-27(20-25)34-32(37)30-21-35(28-14-7-8-15-29(28)40-30)41(38,39)22-23-10-5-4-6-11-23/h4-20,30H,21-22H2,1-3H3,(H,34,37)
• InChIKey: MUNCNLRUNOVBSY-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43916849) is 4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)C3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)c2)cc1.

What is the InChIKey of 4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is MUNCNLRUNOVBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5S/c1-33(2,3)26-18-16-24(17-19-26)31(36)25-12-9-13-27(20-25)34-32(37)30-21-35(28-14-7-8-15-29(28)40-30)41(38,39)22-23-10-5-4-6-11-23/h4-20,30H,21-22H2,1-3H3,(H,34,37).

What are the key properties of 4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 568.70 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzylsulfonyl-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43916849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).