(2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

C21H26N2O7S — CID 155796014

IUPAC(2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)OCC(=O)OCC)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C21H26N2O7S/c1-3-5-11-23-17-12-15(21(25)29-14-19(24)28-4-2)13-18(31(22,26)27)20(17)30-16-9-7-6-8-10-16/h6-10,12-13,23H,3-5,11,14H2,1-2H3,(H2,22,26,27)
InChIKeyMNULQJAPYUEAMO-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.06
Rot. Bonds11

About (2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

(2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (PubChem CID 155796014) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
PubChem CID155796014
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name(2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
SMILESCCCCNc1cc(C(=O)OCC(=O)OCC)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C21H26N2O7S/c1-3-5-11-23-17-12-15(21(25)29-14-19(24)28-4-2)13-18(31(22,26)27)20(17)30-16-9-7-6-8-10-16/h6-10,12-13,23H,3-5,11,14H2,1-2H3,(H2,22,26,27)
InChIKeyMNULQJAPYUEAMO-UHFFFAOYSA-N
XLogP3.06
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.06
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

(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155795919
acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 151975875
CID 131864336
CID 131864336
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 66628354
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
O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate
CID 163692324

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The IUPAC name of (2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (CID 155796014) is (2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The canonical SMILES for (2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is CCCCNc1cc(C(=O)OCC(=O)OCC)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of (2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
The InChIKey is MNULQJAPYUEAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S/c1-3-5-11-23-17-12-15(21(25)29-14-19(24)28-4-2)13-18(31(22,26)27)20(17)30-16-9-7-6-8-10-16/h6-10,12-13,23H,3-5,11,14H2,1-2H3,(H2,22,26,27).
What are the key properties of (2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?
(2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate has a molecular weight of 450.51 g/mol, XLogP of 3.06, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 155796014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).