4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide

C26H29ClN2O8S2 — CID 59159706

About 4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide

4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide (PubChem CID 59159706) has the molecular formula C26H29ClN2O8S2 and a molecular weight of 597.11 g/mol. Its IUPAC name is 4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide
• PubChem CID: 59159706
• Molecular Formula: C26H29ClN2O8S2
• Molecular Weight: 597.11 g/mol
• Exact Mass: 596.11
• IUPAC Name: 4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide
• SMILES: Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCN(C(=O)CCCS(N)(=O)=O)CC2)OC1=O
• InChI: InChI=1S/C26H29ClN2O8S2/c1-16-13-20(17-5-3-6-18(14-17)38(2,33)34)21(27)15-19(16)23-24(31)26(37-25(23)32)8-10-29(11-9-26)22(30)7-4-12-39(28,35)36/h3,5-6,13-15,31H,4,7-12H2,1-2H3,(H2,28,35,36)
• InChIKey: BRPJQSGWSQHNQZ-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 161.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.11
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide?

The IUPAC name of 4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide (CID 59159706) is 4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide.

What is the SMILES notation for 4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide?

The canonical SMILES for 4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide is Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCN(C(=O)CCCS(N)(=O)=O)CC2)OC1=O.

What is the InChIKey of 4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide?

The InChIKey is BRPJQSGWSQHNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O8S2/c1-16-13-20(17-5-3-6-18(14-17)38(2,33)34)21(27)15-19(16)23-24(31)26(37-25(23)32)8-10-29(11-9-26)22(30)7-4-12-39(28,35)36/h3,5-6,13-15,31H,4,7-12H2,1-2H3,(H2,28,35,36).

What are the key properties of 4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide?

4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide has a molecular weight of 597.11 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide is sourced from PubChem (CID 59159706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).