(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

C22H28N2O7S — CID 155795919

IUPAC(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)OC(C)C(=O)OCC)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C22H28N2O7S/c1-4-6-12-24-18-13-16(22(26)30-15(3)21(25)29-5-2)14-19(32(23,27)28)20(18)31-17-10-8-7-9-11-17/h7-11,13-15,24H,4-6,12H2,1-3H3,(H2,23,27,28)
InChIKeyBOYRQMYPNZXYMZ-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.45
Rot. Bonds11

About (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (PubChem CID 155795919) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
PubChem CID155795919
Molecular FormulaC22H28N2O7S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)OC(C)C(=O)OCC)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C22H28N2O7S/c1-4-6-12-24-18-13-16(22(26)30-15(3)21(25)29-5-2)14-19(32(23,27)28)20(18)31-17-10-8-7-9-11-17/h7-11,13-15,24H,4-6,12H2,1-3H3,(H2,23,27,28)
InChIKeyBOYRQMYPNZXYMZ-UHFFFAOYSA-N
XLogP3.45
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-5-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylsulfamoyl]-4-phenoxybenzoate
CID 155795913
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 158690577
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
(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
CID 131864336
CID 131864336
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055
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
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (CID 155795919) is (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is CCCCNc1cc(C(=O)OC(C)C(=O)OCC)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The InChIKey is BOYRQMYPNZXYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7S/c1-4-6-12-24-18-13-16(22(26)30-15(3)21(25)29-5-2)14-19(32(23,27)28)20(18)31-17-10-8-7-9-11-17/h7-11,13-15,24H,4-6,12H2,1-3H3,(H2,23,27,28).
What are the key properties of (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate has a molecular weight of 464.54 g/mol, XLogP of 3.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 155795919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).