8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one;4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one

C35H39Cl2N5O9S2 — CID 158183769

About 8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one;4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one

8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one;4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one (PubChem CID 158183769) has the molecular formula C35H39Cl2N5O9S2 and a molecular weight of 808.76 g/mol. Its IUPAC name is 8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one;4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one;4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 158183769
• Molecular Formula: C35H39Cl2N5O9S2
• Molecular Weight: 808.76 g/mol
• Exact Mass: 807.16
• IUPAC Name: 8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one;4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one
• SMILES: CC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)CO3)cc1.O=C1CN(Cc2ccccc2)C2(CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3O)CC2)N1
• InChI: InChI=1S/C20H21Cl2N3O4S.C15H18N2O5S/c21-15-10-16(22)19(27)17(11-15)30(28,29)25-8-6-20(7-9-25)23-18(26)13-24(20)12-14-4-2-1-3-5-14;1-11(18)12-2-4-13(5-3-12)23(20,21)17-8-6-15(7-9-17)16-14(19)10-22-15/h1-5,10-11,27H,6-9,12-13H2,(H,23,26);2-5H,6-10H2,1H3,(H,16,19)
• InChIKey: FYXDUWWUGQHPHU-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 182.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	808.76
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one;4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one?

The IUPAC name of 8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one;4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one (CID 158183769) is 8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one;4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one;4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one;4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one is CC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)CO3)cc1.O=C1CN(Cc2ccccc2)C2(CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3O)CC2)N1.

What is the InChIKey of 8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one;4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one?

The InChIKey is FYXDUWWUGQHPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O4S.C15H18N2O5S/c21-15-10-16(22)19(27)17(11-15)30(28,29)25-8-6-20(7-9-25)23-18(26)13-24(20)12-14-4-2-1-3-5-14;1-11(18)12-2-4-13(5-3-12)23(20,21)17-8-6-15(7-9-17)16-14(19)10-22-15/h1-5,10-11,27H,6-9,12-13H2,(H,23,26);2-5H,6-10H2,1H3,(H,16,19).

What are the key properties of 8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one;4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one?

8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one;4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one has a molecular weight of 808.76 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one;4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 158183769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).