6-tert-butyl-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H31FN2O5S — CID 133234505

About 6-tert-butyl-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-tert-butyl-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133234505) has the molecular formula C28H31FN2O5S and a molecular weight of 526.63 g/mol. Its IUPAC name is 6-tert-butyl-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-tert-butyl-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133234505
• Molecular Formula: C28H31FN2O5S
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.19
• IUPAC Name: 6-tert-butyl-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2CC(C(=O)NCCc3ccc(F)cc3)Oc3ccc(C(C)(C)C)cc32)cc1
• InChI: InChI=1S/C28H31FN2O5S/c1-28(2,3)20-7-14-25-24(17-20)31(37(33,34)23-12-10-22(35-4)11-13-23)18-26(36-25)27(32)30-16-15-19-5-8-21(29)9-6-19/h5-14,17,26H,15-16,18H2,1-4H3,(H,30,32)
• InChIKey: GIUDRSFGKBJXLX-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 6-tert-butyl-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133234505) is 6-tert-butyl-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 6-tert-butyl-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 6-tert-butyl-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CC(C(=O)NCCc3ccc(F)cc3)Oc3ccc(C(C)(C)C)cc32)cc1.

What is the InChIKey of 6-tert-butyl-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is GIUDRSFGKBJXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O5S/c1-28(2,3)20-7-14-25-24(17-20)31(37(33,34)23-12-10-22(35-4)11-13-23)18-26(36-25)27(32)30-16-15-19-5-8-21(29)9-6-19/h5-14,17,26H,15-16,18H2,1-4H3,(H,30,32).

What are the key properties of 6-tert-butyl-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

6-tert-butyl-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 526.63 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133234505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).