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

C29H42N2O7S2Si — CID 87849948

IUPAC[4-(2-butylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-trimethylsilylethoxymethyl)sulfamoyl]phenyl]methyl methanesulfonate
SMILESCCCCc1ccccc1-c1ccc(COS(C)(=O)=O)cc1S(=O)(=O)N(COC(C)[Si](C)(C)C)c1onc(C)c1C
InChIInChI=1S/C29H42N2O7S2Si/c1-9-10-13-25-14-11-12-15-26(25)27-17-16-24(19-37-39(5,32)33)18-28(27)40(34,35)31(20-36-23(4)41(6,7)8)29-21(2)22(3)30-38-29/h11-12,14-18,23H,9-10,13,19-20H2,1-8H3
InChIKeyUNGKILAQNXOWLP-UHFFFAOYSA-N
MW622.88 g/mol
LogP6.21
Rot. Bonds14

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

[4-(2-butylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-trimethylsilylethoxymethyl)sulfamoyl]phenyl]methyl methanesulfonate (PubChem CID 87849948) has the molecular formula C29H42N2O7S2Si and a molecular weight of 622.88 g/mol. Its IUPAC name is [4-(2-butylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-trimethylsilylethoxymethyl)sulfamoyl]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-(2-butylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-trimethylsilylethoxymethyl)sulfamoyl]phenyl]methyl methanesulfonate
PubChem CID87849948
Molecular FormulaC29H42N2O7S2Si
Molecular Weight622.88 g/mol
Exact Mass622.22
IUPAC Name[4-(2-butylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-trimethylsilylethoxymethyl)sulfamoyl]phenyl]methyl methanesulfonate
SMILESCCCCc1ccccc1-c1ccc(COS(C)(=O)=O)cc1S(=O)(=O)N(COC(C)[Si](C)(C)C)c1onc(C)c1C
InChIInChI=1S/C29H42N2O7S2Si/c1-9-10-13-25-14-11-12-15-26(25)27-17-16-24(19-37-39(5,32)33)18-28(27)40(34,35)31(20-36-23(4)41(6,7)8)29-21(2)22(3)30-38-29/h11-12,14-18,23H,9-10,13,19-20H2,1-8H3
InChIKeyUNGKILAQNXOWLP-UHFFFAOYSA-N
XLogP6.21
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.88
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze [4-(2-butylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-trimethylsilylethoxymethyl)sulfamoyl]phenyl]methyl methanesulfonate 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 [4-(2-butylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-trimethylsilylethoxymethyl)sulfamoyl]phenyl]methyl methanesulfonate?
The IUPAC name of [4-(2-butylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-trimethylsilylethoxymethyl)sulfamoyl]phenyl]methyl methanesulfonate (CID 87849948) is [4-(2-butylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-trimethylsilylethoxymethyl)sulfamoyl]phenyl]methyl methanesulfonate.
What is the SMILES notation for [4-(2-butylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-trimethylsilylethoxymethyl)sulfamoyl]phenyl]methyl methanesulfonate?
The canonical SMILES for [4-(2-butylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-trimethylsilylethoxymethyl)sulfamoyl]phenyl]methyl methanesulfonate is CCCCc1ccccc1-c1ccc(COS(C)(=O)=O)cc1S(=O)(=O)N(COC(C)[Si](C)(C)C)c1onc(C)c1C.
What is the InChIKey of [4-(2-butylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-trimethylsilylethoxymethyl)sulfamoyl]phenyl]methyl methanesulfonate?
The InChIKey is UNGKILAQNXOWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O7S2Si/c1-9-10-13-25-14-11-12-15-26(25)27-17-16-24(19-37-39(5,32)33)18-28(27)40(34,35)31(20-36-23(4)41(6,7)8)29-21(2)22(3)30-38-29/h11-12,14-18,23H,9-10,13,19-20H2,1-8H3.
What are the key properties of [4-(2-butylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-trimethylsilylethoxymethyl)sulfamoyl]phenyl]methyl methanesulfonate?
[4-(2-butylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-trimethylsilylethoxymethyl)sulfamoyl]phenyl]methyl methanesulfonate has a molecular weight of 622.88 g/mol, XLogP of 6.21, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-butylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-trimethylsilylethoxymethyl)sulfamoyl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 87849948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).