N-butyl-N-(3-hydroxypropyl)-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide

C33H40F4N4O6S — CID 163928180

About N-butyl-N-(3-hydroxypropyl)-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide

N-butyl-N-(3-hydroxypropyl)-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide (PubChem CID 163928180) has the molecular formula C33H40F4N4O6S and a molecular weight of 696.76 g/mol. Its IUPAC name is N-butyl-N-(3-hydroxypropyl)-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide.

Molecular Properties

• Compound Name: N-butyl-N-(3-hydroxypropyl)-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide
• PubChem CID: 163928180
• Molecular Formula: C33H40F4N4O6S
• Molecular Weight: 696.76 g/mol
• Exact Mass: 696.26
• IUPAC Name: N-butyl-N-(3-hydroxypropyl)-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide
• SMILES: CCCCN(CCCO)C(=O)c1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(OC(F)(F)C(F)F)cc2)NC3=O)c(C)c1
• InChI: InChI=1S/C33H40F4N4O6S/c1-4-5-14-40(15-6-18-42)29(43)25-20-22(2)27(23(3)21-25)11-19-48(45,46)41-16-12-32(13-17-41)31(44)38-28(39-32)24-7-9-26(10-8-24)47-33(36,37)30(34)35/h7-11,19-21,30,42H,4-6,12-18H2,1-3H3,(H,38,39,44)/b19-11+
• InChIKey: RGIIVXPUMDXAFH-YBFXNURJSA-N
• XLogP: 4.88
• TPSA: 128.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.76
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(3-hydroxypropyl)-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide?

The IUPAC name of N-butyl-N-(3-hydroxypropyl)-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide (CID 163928180) is N-butyl-N-(3-hydroxypropyl)-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide.

What is the SMILES notation for N-butyl-N-(3-hydroxypropyl)-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide?

The canonical SMILES for N-butyl-N-(3-hydroxypropyl)-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide is CCCCN(CCCO)C(=O)c1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(OC(F)(F)C(F)F)cc2)NC3=O)c(C)c1.

What is the InChIKey of N-butyl-N-(3-hydroxypropyl)-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide?

The InChIKey is RGIIVXPUMDXAFH-YBFXNURJSA-N. The full InChI is InChI=1S/C33H40F4N4O6S/c1-4-5-14-40(15-6-18-42)29(43)25-20-22(2)27(23(3)21-25)11-19-48(45,46)41-16-12-32(13-17-41)31(44)38-28(39-32)24-7-9-26(10-8-24)47-33(36,37)30(34)35/h7-11,19-21,30,42H,4-6,12-18H2,1-3H3,(H,38,39,44)/b19-11+.

What are the key properties of N-butyl-N-(3-hydroxypropyl)-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide?

N-butyl-N-(3-hydroxypropyl)-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide has a molecular weight of 696.76 g/mol, XLogP of 4.88, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-(3-hydroxypropyl)-3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide is sourced from PubChem (CID 163928180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).