N-[6-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

C27H36N4O7SSi — CID 155654745

About N-[6-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

N-[6-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 155654745) has the molecular formula C27H36N4O7SSi and a molecular weight of 588.76 g/mol. Its IUPAC name is N-[6-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
• PubChem CID: 155654745
• Molecular Formula: C27H36N4O7SSi
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.21
• IUPAC Name: N-[6-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
• SMILES: COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cc(CO[Si](C)(C)C(C)(C)C)cn3)cc(OC)c12
• InChI: InChI=1S/C27H36N4O7SSi/c1-27(2,3)40(7,8)37-17-19-14-28-31(16-19)15-18-12-22(36-6)24-23(13-18)38-29-26(24)30-39(32,33)25-20(34-4)10-9-11-21(25)35-5/h9-14,16H,15,17H2,1-8H3,(H,29,30)
• InChIKey: MEADIIYBJPYBII-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 126.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?

The IUPAC name of N-[6-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (CID 155654745) is N-[6-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.

What is the SMILES notation for N-[6-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?

The canonical SMILES for N-[6-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cc(CO[Si](C)(C)C(C)(C)C)cn3)cc(OC)c12.

What is the InChIKey of N-[6-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?

The InChIKey is MEADIIYBJPYBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O7SSi/c1-27(2,3)40(7,8)37-17-19-14-28-31(16-19)15-18-12-22(36-6)24-23(13-18)38-29-26(24)30-39(32,33)25-20(34-4)10-9-11-21(25)35-5/h9-14,16H,15,17H2,1-8H3,(H,29,30).

What are the key properties of N-[6-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?

N-[6-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 588.76 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 155654745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).