6-tert-butyl-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C27H38N2O5S — CID 133217319

About 6-tert-butyl-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-tert-butyl-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133217319) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is 6-tert-butyl-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133217319
• Molecular Formula: C27H38N2O5S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.25
• IUPAC Name: 6-tert-butyl-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1cc(C)c(C(C)NC(=O)C2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1C(C)C
• InChI: InChI=1S/C27H38N2O5S/c1-16(2)20-14-21(17(3)12-24(20)33-8)18(4)28-26(30)25-15-29(35(9,31)32)22-13-19(27(5,6)7)10-11-23(22)34-25/h10-14,16,18,25H,15H2,1-9H3,(H,28,30)
• InChIKey: IEMGROBGQKEJJK-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 6-tert-butyl-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133217319) is 6-tert-butyl-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 6-tert-butyl-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 6-tert-butyl-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1cc(C)c(C(C)NC(=O)C2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1C(C)C.

What is the InChIKey of 6-tert-butyl-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is IEMGROBGQKEJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-16(2)20-14-21(17(3)12-24(20)33-8)18(4)28-26(30)25-15-29(35(9,31)32)22-13-19(27(5,6)7)10-11-23(22)34-25/h10-14,16,18,25H,15H2,1-9H3,(H,28,30).

What are the key properties of 6-tert-butyl-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

6-tert-butyl-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 502.68 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133217319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).