ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

C23H29ClFN3O8S — CID 67193961

IUPACethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1Cl)OC(C(N)C(C)=O)C(C(N)C(C)=O)O2
InChIInChI=1S/C23H29ClFN3O8S/c1-4-34-22(31)14-10-23(35-20(18(26)11(2)29)21(36-23)19(27)12(3)30)8-7-17(14)37(32,33)28-16-6-5-13(25)9-15(16)24/h5-6,9-10,17-21,28H,4,7-8,26-27H2,1-3H3
InChIKeyRQLWUUAEQLGCAS-UHFFFAOYSA-N
MW562.02 g/mol
LogP1.19
Rot. Bonds9

About ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 67193961) has the molecular formula C23H29ClFN3O8S and a molecular weight of 562.02 g/mol. Its IUPAC name is ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID67193961
Molecular FormulaC23H29ClFN3O8S
Molecular Weight562.02 g/mol
Exact Mass561.13
IUPAC Nameethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1Cl)OC(C(N)C(C)=O)C(C(N)C(C)=O)O2
InChIInChI=1S/C23H29ClFN3O8S/c1-4-34-22(31)14-10-23(35-20(18(26)11(2)29)21(36-23)19(27)12(3)30)8-7-17(14)37(32,33)28-16-6-5-13(25)9-15(16)24/h5-6,9-10,17-21,28H,4,7-8,26-27H2,1-3H3
InChIKeyRQLWUUAEQLGCAS-UHFFFAOYSA-N
XLogP1.19
TPSA177.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.02
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 67193961) is ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCOC(=O)C1=CC2(CCC1S(=O)(=O)Nc1ccc(F)cc1Cl)OC(C(N)C(C)=O)C(C(N)C(C)=O)O2.
What is the InChIKey of ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is RQLWUUAEQLGCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O8S/c1-4-34-22(31)14-10-23(35-20(18(26)11(2)29)21(36-23)19(27)12(3)30)8-7-17(14)37(32,33)28-16-6-5-13(25)9-15(16)24/h5-6,9-10,17-21,28H,4,7-8,26-27H2,1-3H3.
What are the key properties of ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 562.02 g/mol, XLogP of 1.19, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 67193961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).