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

C20H24N2O7S — CID 151975875

IUPACacetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)OCOC(C)=O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C20H24N2O7S/c1-3-4-10-22-17-11-15(20(24)28-13-27-14(2)23)12-18(30(21,25)26)19(17)29-16-8-6-5-7-9-16/h5-9,11-12,22H,3-4,10,13H2,1-2H3,(H2,21,25,26)
InChIKeyUBQOUDOVRQBJCJ-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.02
Rot. Bonds10

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

acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (PubChem CID 151975875) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Nameacetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
PubChem CID151975875
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Nameacetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)OCOC(C)=O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C20H24N2O7S/c1-3-4-10-22-17-11-15(20(24)28-13-27-14(2)23)12-18(30(21,25)26)19(17)29-16-8-6-5-7-9-16/h5-9,11-12,22H,3-4,10,13H2,1-2H3,(H2,21,25,26)
InChIKeyUBQOUDOVRQBJCJ-UHFFFAOYSA-N
XLogP3.02
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 acetyloxymethyl 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

methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055
CID 131864336
CID 131864336
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 66628354
(2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796014
trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 91697068
1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796054
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
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
(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155795919
O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate
CID 163692324

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The IUPAC name of acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (CID 151975875) is acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.
What is the SMILES notation for acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The canonical SMILES for acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is CCCCNc1cc(C(=O)OCOC(C)=O)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The InChIKey is UBQOUDOVRQBJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-3-4-10-22-17-11-15(20(24)28-13-27-14(2)23)12-18(30(21,25)26)19(17)29-16-8-6-5-7-9-16/h5-9,11-12,22H,3-4,10,13H2,1-2H3,(H2,21,25,26).
What are the key properties of acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate has a molecular weight of 436.49 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 151975875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).