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]-N-[(2-fluorophenyl)methyl]acetamide

C31H31ClFN3O5S — CID 59293084

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]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(N)C2(CCCN(CC(=O)NCc3ccccc3F)C2)OC1=O
InChIInChI=1S/C31H31ClFN3O5S/c1-19-13-24(20-8-5-9-22(14-20)42(2,39)40)25(32)15-23(19)28-29(34)31(41-30(28)38)11-6-12-36(18-31)17-27(37)35-16-21-7-3-4-10-26(21)33/h3-5,7-10,13-15H,6,11-12,16-18,34H2,1-2H3,(H,35,37)
InChIKeyZXCFKOVNOGUYQH-UHFFFAOYSA-N
MW612.12 g/mol
LogP4.24
Rot. Bonds7

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]-N-[(2-fluorophenyl)methyl]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]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 59293084) has the molecular formula C31H31ClFN3O5S and a molecular weight of 612.12 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]-N-[(2-fluorophenyl)methyl]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]-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID59293084
Molecular FormulaC31H31ClFN3O5S
Molecular Weight612.12 g/mol
Exact Mass611.17
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]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(N)C2(CCCN(CC(=O)NCc3ccccc3F)C2)OC1=O
InChIInChI=1S/C31H31ClFN3O5S/c1-19-13-24(20-8-5-9-22(14-20)42(2,39)40)25(32)15-23(19)28-29(34)31(41-30(28)38)11-6-12-36(18-31)17-27(37)35-16-21-7-3-4-10-26(21)33/h3-5,7-10,13-15H,6,11-12,16-18,34H2,1-2H3,(H,35,37)
InChIKeyZXCFKOVNOGUYQH-UHFFFAOYSA-N
XLogP4.24
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.12
LogP ≤ 54.24
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]-N-[(2-fluorophenyl)methyl]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]-N-[(2-fluorophenyl)methyl]acetamide (CID 59293084) 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]-N-[(2-fluorophenyl)methyl]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]-N-[(2-fluorophenyl)methyl]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]-N-[(2-fluorophenyl)methyl]acetamide is Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(N)C2(CCCN(CC(=O)NCc3ccccc3F)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]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is ZXCFKOVNOGUYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN3O5S/c1-19-13-24(20-8-5-9-22(14-20)42(2,39)40)25(32)15-23(19)28-29(34)31(41-30(28)38)11-6-12-36(18-31)17-27(37)35-16-21-7-3-4-10-26(21)33/h3-5,7-10,13-15H,6,11-12,16-18,34H2,1-2H3,(H,35,37).
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]-N-[(2-fluorophenyl)methyl]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]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 612.12 g/mol, XLogP of 4.24, 7 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]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 59293084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).