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

C26H27ClF3NO7S2 — CID 59159766

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

3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one (PubChem CID 59159766) has the molecular formula C26H27ClF3NO7S2 and a molecular weight of 622.08 g/mol. Its IUPAC name is 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

• Compound Name: 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
• PubChem CID: 59159766
• Molecular Formula: C26H27ClF3NO7S2
• Molecular Weight: 622.08 g/mol
• Exact Mass: 621.09
• IUPAC Name: 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
• SMILES: Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCCN(S(=O)(=O)CCCC(F)(F)F)C2)OC1=O
• InChI: InChI=1S/C26H27ClF3NO7S2/c1-16-12-20(17-6-3-7-18(13-17)39(2,34)35)21(27)14-19(16)22-23(32)25(38-24(22)33)8-4-10-31(15-25)40(36,37)11-5-9-26(28,29)30/h3,6-7,12-14,32H,4-5,8-11,15H2,1-2H3
• InChIKey: BHJZWEVGILVNHV-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.08
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?

The IUPAC name of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one (CID 59159766) is 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one.

What is the SMILES notation for 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?

The canonical SMILES for 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one is Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCCN(S(=O)(=O)CCCC(F)(F)F)C2)OC1=O.

What is the InChIKey of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?

The InChIKey is BHJZWEVGILVNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3NO7S2/c1-16-12-20(17-6-3-7-18(13-17)39(2,34)35)21(27)14-19(16)22-23(32)25(38-24(22)33)8-4-10-31(15-25)40(36,37)11-5-9-26(28,29)30/h3,6-7,12-14,32H,4-5,8-11,15H2,1-2H3.

What are the key properties of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?

3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 622.08 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-9-(4,4,4-trifluorobutylsulfonyl)-1-oxa-9-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 59159766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).