1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

C23H28N2O9S — CID 155796054

IUPAC1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)OC(C)OC(=O)COC(C)=O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C23H28N2O9S/c1-4-5-11-25-19-12-17(23(28)33-16(3)32-21(27)14-31-15(2)26)13-20(35(24,29)30)22(19)34-18-9-7-6-8-10-18/h6-10,12-13,16,25H,4-5,11,14H2,1-3H3,(H2,24,29,30)
InChIKeyQLUGKIXJWNQBFE-UHFFFAOYSA-N
MW508.55 g/mol
LogP2.95
Rot. Bonds12

About 1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (PubChem CID 155796054) has the molecular formula C23H28N2O9S and a molecular weight of 508.55 g/mol. Its IUPAC name is 1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
PubChem CID155796054
Molecular FormulaC23H28N2O9S
Molecular Weight508.55 g/mol
Exact Mass508.15
IUPAC Name1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)OC(C)OC(=O)COC(C)=O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C23H28N2O9S/c1-4-5-11-25-19-12-17(23(28)33-16(3)32-21(27)14-31-15(2)26)13-20(35(24,29)30)22(19)34-18-9-7-6-8-10-18/h6-10,12-13,16,25H,4-5,11,14H2,1-3H3,(H2,24,29,30)
InChIKeyQLUGKIXJWNQBFE-UHFFFAOYSA-N
XLogP2.95
TPSA160.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 158690577
(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155795919
acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 151975875
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
(2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796014
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055
CID 131864336
CID 131864336
trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 91697068
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 66628354
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783
O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate
CID 163692324

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The IUPAC name of 1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (CID 155796054) is 1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.
What is the SMILES notation for 1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The canonical SMILES for 1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is CCCCNc1cc(C(=O)OC(C)OC(=O)COC(C)=O)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The InChIKey is QLUGKIXJWNQBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O9S/c1-4-5-11-25-19-12-17(23(28)33-16(3)32-21(27)14-31-15(2)26)13-20(35(24,29)30)22(19)34-18-9-7-6-8-10-18/h6-10,12-13,16,25H,4-5,11,14H2,1-3H3,(H2,24,29,30).
What are the key properties of 1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate has a molecular weight of 508.55 g/mol, XLogP of 2.95, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 155796054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).