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

C25H34N2O7S2Si — CID 20757780

IUPAC[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]phenyl]methyl methanesulfonate
SMILESCc1noc(N(COCC[Si](C)(C)C)S(=O)(=O)c2ccccc2-c2ccc(COS(C)(=O)=O)cc2)c1C
InChIInChI=1S/C25H34N2O7S2Si/c1-19-20(2)26-34-25(19)27(18-32-15-16-37(4,5)6)36(30,31)24-10-8-7-9-23(24)22-13-11-21(12-14-22)17-33-35(3,28)29/h7-14H,15-18H2,1-6H3
InChIKeyJVCWVDMSSDTMNR-UHFFFAOYSA-N
MW566.77 g/mol
LogP4.94
Rot. Bonds12

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

[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]phenyl]methyl methanesulfonate (PubChem CID 20757780) has the molecular formula C25H34N2O7S2Si and a molecular weight of 566.77 g/mol. Its IUPAC name is [4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]phenyl]methyl methanesulfonate
PubChem CID20757780
Molecular FormulaC25H34N2O7S2Si
Molecular Weight566.77 g/mol
Exact Mass566.16
IUPAC Name[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]phenyl]methyl methanesulfonate
SMILESCc1noc(N(COCC[Si](C)(C)C)S(=O)(=O)c2ccccc2-c2ccc(COS(C)(=O)=O)cc2)c1C
InChIInChI=1S/C25H34N2O7S2Si/c1-19-20(2)26-34-25(19)27(18-32-15-16-37(4,5)6)36(30,31)24-10-8-7-9-23(24)22-13-11-21(12-14-22)17-33-35(3,28)29/h7-14H,15-18H2,1-6H3
InChIKeyJVCWVDMSSDTMNR-UHFFFAOYSA-N
XLogP4.94
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.77
LogP ≤ 54.94
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]phenyl]methyl methanesulfonate?
The IUPAC name of [4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]phenyl]methyl methanesulfonate (CID 20757780) is [4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]phenyl]methyl methanesulfonate.
What is the SMILES notation for [4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]phenyl]methyl methanesulfonate?
The canonical SMILES for [4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]phenyl]methyl methanesulfonate is Cc1noc(N(COCC[Si](C)(C)C)S(=O)(=O)c2ccccc2-c2ccc(COS(C)(=O)=O)cc2)c1C.
What is the InChIKey of [4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]phenyl]methyl methanesulfonate?
The InChIKey is JVCWVDMSSDTMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O7S2Si/c1-19-20(2)26-34-25(19)27(18-32-15-16-37(4,5)6)36(30,31)24-10-8-7-9-23(24)22-13-11-21(12-14-22)17-33-35(3,28)29/h7-14H,15-18H2,1-6H3.
What are the key properties of [4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]phenyl]methyl methanesulfonate?
[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]phenyl]methyl methanesulfonate has a molecular weight of 566.77 g/mol, XLogP of 4.94, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)-(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 20757780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).