(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-5-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylsulfamoyl]-4-phenoxybenzoate

C28H36N2O11S — CID 155795913

IUPAC(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-5-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylsulfamoyl]-4-phenoxybenzoate
SMILESCCCCNc1cc(C(=O)OC(C)C(=O)OCC)cc(S(=O)(=O)NC(=O)OC(C)C(=O)OCC)c1Oc1ccccc1
InChIInChI=1S/C28H36N2O11S/c1-6-9-15-29-22-16-20(27(33)39-18(4)25(31)37-7-2)17-23(24(22)41-21-13-11-10-12-14-21)42(35,36)30-28(34)40-19(5)26(32)38-8-3/h10-14,16-19,29H,6-9,15H2,1-5H3,(H,30,34)
InChIKeyQMORKUIOANVUTN-UHFFFAOYSA-N
MW608.67 g/mol
LogP4.17
Rot. Bonds15

About (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-5-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylsulfamoyl]-4-phenoxybenzoate

(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-5-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylsulfamoyl]-4-phenoxybenzoate (PubChem CID 155795913) has the molecular formula C28H36N2O11S and a molecular weight of 608.67 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-5-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylsulfamoyl]-4-phenoxybenzoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-5-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylsulfamoyl]-4-phenoxybenzoate
PubChem CID155795913
Molecular FormulaC28H36N2O11S
Molecular Weight608.67 g/mol
Exact Mass608.20
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-5-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylsulfamoyl]-4-phenoxybenzoate
SMILESCCCCNc1cc(C(=O)OC(C)C(=O)OCC)cc(S(=O)(=O)NC(=O)OC(C)C(=O)OCC)c1Oc1ccccc1
InChIInChI=1S/C28H36N2O11S/c1-6-9-15-29-22-16-20(27(33)39-18(4)25(31)37-7-2)17-23(24(22)41-21-13-11-10-12-14-21)42(35,36)30-28(34)40-19(5)26(32)38-8-3/h10-14,16-19,29H,6-9,15H2,1-5H3,(H,30,34)
InChIKeyQMORKUIOANVUTN-UHFFFAOYSA-N
XLogP4.17
TPSA172.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155795919
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
3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid
CID 167435450
trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 91697068
1-(2-acetyloxyacetyl)oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796054
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 66628354
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
benzyl 3-(butoxymethylsulfamoyl)-5-(butylamino)-4-phenoxybenzoate
CID 21499022

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-5-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylsulfamoyl]-4-phenoxybenzoate?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-5-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylsulfamoyl]-4-phenoxybenzoate (CID 155795913) is (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-5-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylsulfamoyl]-4-phenoxybenzoate.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-5-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylsulfamoyl]-4-phenoxybenzoate?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-5-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylsulfamoyl]-4-phenoxybenzoate is CCCCNc1cc(C(=O)OC(C)C(=O)OCC)cc(S(=O)(=O)NC(=O)OC(C)C(=O)OCC)c1Oc1ccccc1.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-5-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylsulfamoyl]-4-phenoxybenzoate?
The InChIKey is QMORKUIOANVUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O11S/c1-6-9-15-29-22-16-20(27(33)39-18(4)25(31)37-7-2)17-23(24(22)41-21-13-11-10-12-14-21)42(35,36)30-28(34)40-19(5)26(32)38-8-3/h10-14,16-19,29H,6-9,15H2,1-5H3,(H,30,34).
What are the key properties of (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-5-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylsulfamoyl]-4-phenoxybenzoate?
(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-5-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylsulfamoyl]-4-phenoxybenzoate has a molecular weight of 608.67 g/mol, XLogP of 4.17, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-5-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylsulfamoyl]-4-phenoxybenzoate is sourced from PubChem (CID 155795913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).