4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-ethoxyethyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one

C26H31ClN2O5S — CID 25154510

IUPAC4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-ethoxyethyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
SMILESCCOCCN1CCCC2(C1)OC(=O)C(c1cc(Cl)c(-c3cccc(S(C)(=O)=O)c3)cc1C)=C2N
InChIInChI=1S/C26H31ClN2O5S/c1-4-33-12-11-29-10-6-9-26(16-29)24(28)23(25(30)34-26)20-15-22(27)21(13-17(20)2)18-7-5-8-19(14-18)35(3,31)32/h5,7-8,13-15H,4,6,9-12,16,28H2,1-3H3
InChIKeyULLKMMYSHZDLHO-UHFFFAOYSA-N
MW519.06 g/mol
LogP3.82
Rot. Bonds7

About 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-ethoxyethyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one

4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-ethoxyethyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one (PubChem CID 25154510) has the molecular formula C26H31ClN2O5S and a molecular weight of 519.06 g/mol. Its IUPAC name is 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-ethoxyethyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-ethoxyethyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
PubChem CID25154510
Molecular FormulaC26H31ClN2O5S
Molecular Weight519.06 g/mol
Exact Mass518.16
IUPAC Name4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-ethoxyethyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
SMILESCCOCCN1CCCC2(C1)OC(=O)C(c1cc(Cl)c(-c3cccc(S(C)(=O)=O)c3)cc1C)=C2N
InChIInChI=1S/C26H31ClN2O5S/c1-4-33-12-11-29-10-6-9-26(16-29)24(28)23(25(30)34-26)20-15-22(27)21(13-17(20)2)18-7-5-8-19(14-18)35(3,31)32/h5,7-8,13-15H,4,6,9-12,16,28H2,1-3H3
InChIKeyULLKMMYSHZDLHO-UHFFFAOYSA-N
XLogP3.82
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.06
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-ethoxyethyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-ethoxyethyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one (CID 25154510) is 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-ethoxyethyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-ethoxyethyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-ethoxyethyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one is CCOCCN1CCCC2(C1)OC(=O)C(c1cc(Cl)c(-c3cccc(S(C)(=O)=O)c3)cc1C)=C2N.
What is the InChIKey of 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-ethoxyethyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is ULLKMMYSHZDLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O5S/c1-4-33-12-11-29-10-6-9-26(16-29)24(28)23(25(30)34-26)20-15-22(27)21(13-17(20)2)18-7-5-8-19(14-18)35(3,31)32/h5,7-8,13-15H,4,6,9-12,16,28H2,1-3H3.
What are the key properties of 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-ethoxyethyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-ethoxyethyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 519.06 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-ethoxyethyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 25154510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).