2-methoxyethyl 2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetate

C27H31ClN2O7S — CID 25154470

IUPAC2-methoxyethyl 2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetate
SMILESCOCCOC(=O)CN1CCCC2(C1)OC(=O)C(c1cc(Cl)c(-c3cccc(S(C)(=O)=O)c3)cc1C)=C2N
InChIInChI=1S/C27H31ClN2O7S/c1-17-12-21(18-6-4-7-19(13-18)38(3,33)34)22(28)14-20(17)24-25(29)27(37-26(24)32)8-5-9-30(16-27)15-23(31)36-11-10-35-2/h4,6-7,12-14H,5,8-11,15-16,29H2,1-3H3
InChIKeyCAZHHMHHTFILIZ-UHFFFAOYSA-N
MW563.07 g/mol
LogP2.97
Rot. Bonds8

About 2-methoxyethyl 2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetate

2-methoxyethyl 2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetate (PubChem CID 25154470) has the molecular formula C27H31ClN2O7S and a molecular weight of 563.07 g/mol. Its IUPAC name is 2-methoxyethyl 2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetate
PubChem CID25154470
Molecular FormulaC27H31ClN2O7S
Molecular Weight563.07 g/mol
Exact Mass562.15
IUPAC Name2-methoxyethyl 2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetate
SMILESCOCCOC(=O)CN1CCCC2(C1)OC(=O)C(c1cc(Cl)c(-c3cccc(S(C)(=O)=O)c3)cc1C)=C2N
InChIInChI=1S/C27H31ClN2O7S/c1-17-12-21(18-6-4-7-19(13-18)38(3,33)34)22(28)14-20(17)24-25(29)27(37-26(24)32)8-5-9-30(16-27)15-23(31)36-11-10-35-2/h4,6-7,12-14H,5,8-11,15-16,29H2,1-3H3
InChIKeyCAZHHMHHTFILIZ-UHFFFAOYSA-N
XLogP2.97
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.07
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetate?
The IUPAC name of 2-methoxyethyl 2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetate (CID 25154470) is 2-methoxyethyl 2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetate?
The canonical SMILES for 2-methoxyethyl 2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetate is COCCOC(=O)CN1CCCC2(C1)OC(=O)C(c1cc(Cl)c(-c3cccc(S(C)(=O)=O)c3)cc1C)=C2N.
What is the InChIKey of 2-methoxyethyl 2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetate?
The InChIKey is CAZHHMHHTFILIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O7S/c1-17-12-21(18-6-4-7-19(13-18)38(3,33)34)22(28)14-20(17)24-25(29)27(37-26(24)32)8-5-9-30(16-27)15-23(31)36-11-10-35-2/h4,6-7,12-14H,5,8-11,15-16,29H2,1-3H3.
What are the key properties of 2-methoxyethyl 2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetate?
2-methoxyethyl 2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetate has a molecular weight of 563.07 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetate is sourced from PubChem (CID 25154470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).