tert-butyl-[[1-[2-(6-methyl-1,2-benzoxazol-3-yl)phenyl]-2-(3-methyl-6-methylsulfonyl-2-pyridinyl)ethyl]amino]-oxidosulfanium

C27H31N3O4S2 — CID 174200152

About tert-butyl-[[1-[2-(6-methyl-1,2-benzoxazol-3-yl)phenyl]-2-(3-methyl-6-methylsulfonyl-2-pyridinyl)ethyl]amino]-oxidosulfanium

tert-butyl-[[1-[2-(6-methyl-1,2-benzoxazol-3-yl)phenyl]-2-(3-methyl-6-methylsulfonyl-2-pyridinyl)ethyl]amino]-oxidosulfanium (PubChem CID 174200152) has the molecular formula C27H31N3O4S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is tert-butyl-[[1-[2-(6-methyl-1,2-benzoxazol-3-yl)phenyl]-2-(3-methyl-6-methylsulfonyl-2-pyridinyl)ethyl]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[1-[2-(6-methyl-1,2-benzoxazol-3-yl)phenyl]-2-(3-methyl-6-methylsulfonyl-2-pyridinyl)ethyl]amino]-oxidosulfanium
• PubChem CID: 174200152
• Molecular Formula: C27H31N3O4S2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.18
• IUPAC Name: tert-butyl-[[1-[2-(6-methyl-1,2-benzoxazol-3-yl)phenyl]-2-(3-methyl-6-methylsulfonyl-2-pyridinyl)ethyl]amino]-oxidosulfanium
• SMILES: Cc1ccc2c(-c3ccccc3C(Cc3nc(S(C)(=O)=O)ccc3C)N[S+]([O-])C(C)(C)C)noc2c1
• InChI: InChI=1S/C27H31N3O4S2/c1-17-11-13-21-24(15-17)34-29-26(21)20-10-8-7-9-19(20)23(30-35(31)27(3,4)5)16-22-18(2)12-14-25(28-22)36(6,32)33/h7-15,23,30H,16H2,1-6H3
• InChIKey: IKWYALNLIPKQEF-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 108.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[2-(6-methyl-1,2-benzoxazol-3-yl)phenyl]-2-(3-methyl-6-methylsulfonyl-2-pyridinyl)ethyl]amino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[1-[2-(6-methyl-1,2-benzoxazol-3-yl)phenyl]-2-(3-methyl-6-methylsulfonyl-2-pyridinyl)ethyl]amino]-oxidosulfanium (CID 174200152) is tert-butyl-[[1-[2-(6-methyl-1,2-benzoxazol-3-yl)phenyl]-2-(3-methyl-6-methylsulfonyl-2-pyridinyl)ethyl]amino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[1-[2-(6-methyl-1,2-benzoxazol-3-yl)phenyl]-2-(3-methyl-6-methylsulfonyl-2-pyridinyl)ethyl]amino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[1-[2-(6-methyl-1,2-benzoxazol-3-yl)phenyl]-2-(3-methyl-6-methylsulfonyl-2-pyridinyl)ethyl]amino]-oxidosulfanium is Cc1ccc2c(-c3ccccc3C(Cc3nc(S(C)(=O)=O)ccc3C)N[S+]([O-])C(C)(C)C)noc2c1.

What is the InChIKey of tert-butyl-[[1-[2-(6-methyl-1,2-benzoxazol-3-yl)phenyl]-2-(3-methyl-6-methylsulfonyl-2-pyridinyl)ethyl]amino]-oxidosulfanium?

The InChIKey is IKWYALNLIPKQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S2/c1-17-11-13-21-24(15-17)34-29-26(21)20-10-8-7-9-19(20)23(30-35(31)27(3,4)5)16-22-18(2)12-14-25(28-22)36(6,32)33/h7-15,23,30H,16H2,1-6H3.

What are the key properties of tert-butyl-[[1-[2-(6-methyl-1,2-benzoxazol-3-yl)phenyl]-2-(3-methyl-6-methylsulfonyl-2-pyridinyl)ethyl]amino]-oxidosulfanium?

tert-butyl-[[1-[2-(6-methyl-1,2-benzoxazol-3-yl)phenyl]-2-(3-methyl-6-methylsulfonyl-2-pyridinyl)ethyl]amino]-oxidosulfanium has a molecular weight of 525.70 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[1-[2-(6-methyl-1,2-benzoxazol-3-yl)phenyl]-2-(3-methyl-6-methylsulfonyl-2-pyridinyl)ethyl]amino]-oxidosulfanium is sourced from PubChem (CID 174200152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).