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]acetamide

C24H26ClN3O5S — CID 25154508

IUPAC2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetamide
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(N)C2(CCCN(CC(N)=O)C2)OC1=O
InChIInChI=1S/C24H26ClN3O5S/c1-14-9-18(15-5-3-6-16(10-15)34(2,31)32)19(25)11-17(14)21-22(27)24(33-23(21)30)7-4-8-28(13-24)12-20(26)29/h3,5-6,9-11H,4,7-8,12-13,27H2,1-2H3,(H2,26,29)
InChIKeyYXBFOEUYEAFSCW-UHFFFAOYSA-N
MW504.01 g/mol
LogP2.27
Rot. Bonds5

About 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]acetamide

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]acetamide (PubChem CID 25154508) has the molecular formula C24H26ClN3O5S and a molecular weight of 504.01 g/mol. Its IUPAC name is 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]acetamide.

Molecular Properties

Compound Name2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetamide
PubChem CID25154508
Molecular FormulaC24H26ClN3O5S
Molecular Weight504.01 g/mol
Exact Mass503.13
IUPAC Name2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]acetamide
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(N)C2(CCCN(CC(N)=O)C2)OC1=O
InChIInChI=1S/C24H26ClN3O5S/c1-14-9-18(15-5-3-6-16(10-15)34(2,31)32)19(25)11-17(14)21-22(27)24(33-23(21)30)7-4-8-28(13-24)12-20(26)29/h3,5-6,9-11H,4,7-8,12-13,27H2,1-2H3,(H2,26,29)
InChIKeyYXBFOEUYEAFSCW-UHFFFAOYSA-N
XLogP2.27
TPSA132.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.01
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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]acetamide?
The IUPAC name of 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]acetamide (CID 25154508) is 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]acetamide.
What is the SMILES notation for 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]acetamide?
The canonical SMILES for 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]acetamide is Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(N)C2(CCCN(CC(N)=O)C2)OC1=O.
What is the InChIKey of 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]acetamide?
The InChIKey is YXBFOEUYEAFSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O5S/c1-14-9-18(15-5-3-6-16(10-15)34(2,31)32)19(25)11-17(14)21-22(27)24(33-23(21)30)7-4-8-28(13-24)12-20(26)29/h3,5-6,9-11H,4,7-8,12-13,27H2,1-2H3,(H2,26,29).
What are the key properties of 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]acetamide?
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]acetamide has a molecular weight of 504.01 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetamide is sourced from PubChem (CID 25154508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).