trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

C20H28N2O5SSi — CID 91697068

IUPACtrimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)O[Si](C)(C)C)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C20H28N2O5SSi/c1-5-6-12-22-17-13-15(20(23)27-29(2,3)4)14-18(28(21,24)25)19(17)26-16-10-8-7-9-11-16/h7-11,13-14,22H,5-6,12H2,1-4H3,(H2,21,24,25)
InChIKeySKGQFYOTNUIMGW-UHFFFAOYSA-N
MW436.61 g/mol
LogP4.33
Rot. Bonds9

About trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (PubChem CID 91697068) has the molecular formula C20H28N2O5SSi and a molecular weight of 436.61 g/mol. Its IUPAC name is trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Nametrimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
PubChem CID91697068
Molecular FormulaC20H28N2O5SSi
Molecular Weight436.61 g/mol
Exact Mass436.15
IUPAC Nametrimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)O[Si](C)(C)C)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C20H28N2O5SSi/c1-5-6-12-22-17-13-15(20(23)27-29(2,3)4)14-18(28(21,24)25)19(17)26-16-10-8-7-9-11-16/h7-11,13-14,22H,5-6,12H2,1-4H3,(H2,21,24,25)
InChIKeySKGQFYOTNUIMGW-UHFFFAOYSA-N
XLogP4.33
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.61
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
CID 131864336
CID 131864336
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055
(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155795919
acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 151975875
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 66628354
(2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796014
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 158690577
O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate
CID 163692324
3-(butylamino)-5-(3,5-dimethylpyrazole-1-carbonyl)-2-phenoxybenzenesulfonamide
CID 171354301

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The IUPAC name of trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (CID 91697068) is trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.
What is the SMILES notation for trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The canonical SMILES for trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is CCCCNc1cc(C(=O)O[Si](C)(C)C)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The InChIKey is SKGQFYOTNUIMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5SSi/c1-5-6-12-22-17-13-15(20(23)27-29(2,3)4)14-18(28(21,24)25)19(17)26-16-10-8-7-9-11-16/h7-11,13-14,22H,5-6,12H2,1-4H3,(H2,21,24,25).
What are the key properties of trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate has a molecular weight of 436.61 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 91697068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).