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-methylbutyl)acetamide

C29H36ClN3O5S — CID 59293155

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-methylbutyl)acetamide
SMILESCCC(C)CNC(=O)CN1CCCC2(C1)OC(=O)C(c1cc(Cl)c(-c3cccc(S(C)(=O)=O)c3)cc1C)=C2N
InChIInChI=1S/C29H36ClN3O5S/c1-5-18(2)15-32-25(34)16-33-11-7-10-29(17-33)27(31)26(28(35)38-29)22-14-24(30)23(12-19(22)3)20-8-6-9-21(13-20)39(4,36)37/h6,8-9,12-14,18H,5,7,10-11,15-17,31H2,1-4H3,(H,32,34)
InChIKeyUIBFJFIJYPZXJI-UHFFFAOYSA-N
MW574.14 g/mol
LogP3.94
Rot. Bonds8

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-methylbutyl)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-methylbutyl)acetamide (PubChem CID 59293155) has the molecular formula C29H36ClN3O5S and a molecular weight of 574.14 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-methylbutyl)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-methylbutyl)acetamide
PubChem CID59293155
Molecular FormulaC29H36ClN3O5S
Molecular Weight574.14 g/mol
Exact Mass573.21
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-methylbutyl)acetamide
SMILESCCC(C)CNC(=O)CN1CCCC2(C1)OC(=O)C(c1cc(Cl)c(-c3cccc(S(C)(=O)=O)c3)cc1C)=C2N
InChIInChI=1S/C29H36ClN3O5S/c1-5-18(2)15-32-25(34)16-33-11-7-10-29(17-33)27(31)26(28(35)38-29)22-14-24(30)23(12-19(22)3)20-8-6-9-21(13-20)39(4,36)37/h6,8-9,12-14,18H,5,7,10-11,15-17,31H2,1-4H3,(H,32,34)
InChIKeyUIBFJFIJYPZXJI-UHFFFAOYSA-N
XLogP3.94
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.14
LogP ≤ 53.94
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-methylbutyl)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-methylbutyl)acetamide (CID 59293155) 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-methylbutyl)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-methylbutyl)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-methylbutyl)acetamide is CCC(C)CNC(=O)CN1CCCC2(C1)OC(=O)C(c1cc(Cl)c(-c3cccc(S(C)(=O)=O)c3)cc1C)=C2N.
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-methylbutyl)acetamide?
The InChIKey is UIBFJFIJYPZXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O5S/c1-5-18(2)15-32-25(34)16-33-11-7-10-29(17-33)27(31)26(28(35)38-29)22-14-24(30)23(12-19(22)3)20-8-6-9-21(13-20)39(4,36)37/h6,8-9,12-14,18H,5,7,10-11,15-17,31H2,1-4H3,(H,32,34).
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-methylbutyl)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-methylbutyl)acetamide has a molecular weight of 574.14 g/mol, XLogP of 3.94, 8 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-methylbutyl)acetamide is sourced from PubChem (CID 59293155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).