methyl 4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]benzoate

C30H42N2O7SSi — CID 22575000

IUPACmethyl 4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2S(=O)(=O)N(COCC[Si](C)(C)C)c2onc(C)c2C)c(COC(C)(C)C)c1
InChIInChI=1S/C30H42N2O7SSi/c1-21-22(2)31-39-28(21)32(20-37-16-17-41(7,8)9)40(34,35)27-13-11-10-12-26(27)25-15-14-23(29(33)36-6)18-24(25)19-38-30(3,4)5/h10-15,18H,16-17,19-20H2,1-9H3
InChIKeyYVFXGOHOUDYBEP-UHFFFAOYSA-N
MW602.83 g/mol
LogP6.57
Rot. Bonds12

About methyl 4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]benzoate

methyl 4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]benzoate (PubChem CID 22575000) has the molecular formula C30H42N2O7SSi and a molecular weight of 602.83 g/mol. Its IUPAC name is methyl 4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]benzoate
PubChem CID22575000
Molecular FormulaC30H42N2O7SSi
Molecular Weight602.83 g/mol
Exact Mass602.25
IUPAC Namemethyl 4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2S(=O)(=O)N(COCC[Si](C)(C)C)c2onc(C)c2C)c(COC(C)(C)C)c1
InChIInChI=1S/C30H42N2O7SSi/c1-21-22(2)31-39-28(21)32(20-37-16-17-41(7,8)9)40(34,35)27-13-11-10-12-26(27)25-15-14-23(29(33)36-6)18-24(25)19-38-30(3,4)5/h10-15,18H,16-17,19-20H2,1-9H3
InChIKeyYVFXGOHOUDYBEP-UHFFFAOYSA-N
XLogP6.57
TPSA108.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.83
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]benzoate?
The IUPAC name of methyl 4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]benzoate (CID 22575000) is methyl 4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]benzoate?
The canonical SMILES for methyl 4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]benzoate is COC(=O)c1ccc(-c2ccccc2S(=O)(=O)N(COCC[Si](C)(C)C)c2onc(C)c2C)c(COC(C)(C)C)c1.
What is the InChIKey of methyl 4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]benzoate?
The InChIKey is YVFXGOHOUDYBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O7SSi/c1-21-22(2)31-39-28(21)32(20-37-16-17-41(7,8)9)40(34,35)27-13-11-10-12-26(27)25-15-14-23(29(33)36-6)18-24(25)19-38-30(3,4)5/h10-15,18H,16-17,19-20H2,1-9H3.
What are the key properties of methyl 4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]benzoate?
methyl 4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]benzoate has a molecular weight of 602.83 g/mol, XLogP of 6.57, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]benzoate is sourced from PubChem (CID 22575000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).