methyl 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]propanoate

C26H29ClN2O6S — CID 25154507

IUPACmethyl 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]propanoate
SMILESCOC(=O)C(C)N1CCCC2(C1)OC(=O)C(c1cc(Cl)c(-c3cccc(S(C)(=O)=O)c3)cc1C)=C2N
InChIInChI=1S/C26H29ClN2O6S/c1-15-11-20(17-7-5-8-18(12-17)36(4,32)33)21(27)13-19(15)22-23(28)26(35-25(22)31)9-6-10-29(14-26)16(2)24(30)34-3/h5,7-8,11-13,16H,6,9-10,14,28H2,1-4H3
InChIKeySJQBSXRZIVLEQG-UHFFFAOYSA-N
MW533.05 g/mol
LogP3.34
Rot. Bonds5

About methyl 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]propanoate

methyl 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]propanoate (PubChem CID 25154507) has the molecular formula C26H29ClN2O6S and a molecular weight of 533.05 g/mol. Its IUPAC name is methyl 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]propanoate.

Molecular Properties

Compound Namemethyl 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]propanoate
PubChem CID25154507
Molecular FormulaC26H29ClN2O6S
Molecular Weight533.05 g/mol
Exact Mass532.14
IUPAC Namemethyl 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]propanoate
SMILESCOC(=O)C(C)N1CCCC2(C1)OC(=O)C(c1cc(Cl)c(-c3cccc(S(C)(=O)=O)c3)cc1C)=C2N
InChIInChI=1S/C26H29ClN2O6S/c1-15-11-20(17-7-5-8-18(12-17)36(4,32)33)21(27)13-19(15)22-23(28)26(35-25(22)31)9-6-10-29(14-26)16(2)24(30)34-3/h5,7-8,11-13,16H,6,9-10,14,28H2,1-4H3
InChIKeySJQBSXRZIVLEQG-UHFFFAOYSA-N
XLogP3.34
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.05
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 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]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]propanoate?
The IUPAC name of methyl 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]propanoate (CID 25154507) is methyl 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]propanoate.
What is the SMILES notation for methyl 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]propanoate?
The canonical SMILES for methyl 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]propanoate is COC(=O)C(C)N1CCCC2(C1)OC(=O)C(c1cc(Cl)c(-c3cccc(S(C)(=O)=O)c3)cc1C)=C2N.
What is the InChIKey of methyl 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]propanoate?
The InChIKey is SJQBSXRZIVLEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O6S/c1-15-11-20(17-7-5-8-18(12-17)36(4,32)33)21(27)13-19(15)22-23(28)26(35-25(22)31)9-6-10-29(14-26)16(2)24(30)34-3/h5,7-8,11-13,16H,6,9-10,14,28H2,1-4H3.
What are the key properties of methyl 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]propanoate?
methyl 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]propanoate has a molecular weight of 533.05 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]propanoate is sourced from PubChem (CID 25154507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).