4-[2-(8-benzyl-2,4-dioxo-1,3-diaza-8-azoniaspiro[4.5]decan-1-yl)-4-fluorophenyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetate

C30H30F4N4O6S — CID 87533201

IUPAC4-[2-(8-benzyl-2,4-dioxo-1,3-diaza-8-azoniaspiro[4.5]decan-1-yl)-4-fluorophenyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetate
SMILESCN(C)S(=O)(=O)c1ccc(-c2ccc(F)cc2N2C(=O)NC(=O)C23CC[NH+](Cc2ccccc2)CC3)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H29FN4O4S.C2HF3O2/c1-31(2)38(36,37)23-11-8-21(9-12-23)24-13-10-22(29)18-25(24)33-27(35)30-26(34)28(33)14-16-32(17-15-28)19-20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-13,18H,14-17,19H2,1-2H3,(H,30,34,35);(H,6,7)
InChIKeyKCLRXRRQDUQJRC-UHFFFAOYSA-N
MW650.65 g/mol
LogP1.72
Rot. Bonds6

About 4-[2-(8-benzyl-2,4-dioxo-1,3-diaza-8-azoniaspiro[4.5]decan-1-yl)-4-fluorophenyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetate

4-[2-(8-benzyl-2,4-dioxo-1,3-diaza-8-azoniaspiro[4.5]decan-1-yl)-4-fluorophenyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetate (PubChem CID 87533201) has the molecular formula C30H30F4N4O6S and a molecular weight of 650.65 g/mol. Its IUPAC name is 4-[2-(8-benzyl-2,4-dioxo-1,3-diaza-8-azoniaspiro[4.5]decan-1-yl)-4-fluorophenyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[2-(8-benzyl-2,4-dioxo-1,3-diaza-8-azoniaspiro[4.5]decan-1-yl)-4-fluorophenyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetate
PubChem CID87533201
Molecular FormulaC30H30F4N4O6S
Molecular Weight650.65 g/mol
Exact Mass650.18
IUPAC Name4-[2-(8-benzyl-2,4-dioxo-1,3-diaza-8-azoniaspiro[4.5]decan-1-yl)-4-fluorophenyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetate
SMILESCN(C)S(=O)(=O)c1ccc(-c2ccc(F)cc2N2C(=O)NC(=O)C23CC[NH+](Cc2ccccc2)CC3)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H29FN4O4S.C2HF3O2/c1-31(2)38(36,37)23-11-8-21(9-12-23)24-13-10-22(29)18-25(24)33-27(35)30-26(34)28(33)14-16-32(17-15-28)19-20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-13,18H,14-17,19H2,1-2H3,(H,30,34,35);(H,6,7)
InChIKeyKCLRXRRQDUQJRC-UHFFFAOYSA-N
XLogP1.72
TPSA131.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.65
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(8-benzyl-2,4-dioxo-1,3-diaza-8-azoniaspiro[4.5]decan-1-yl)-4-fluorophenyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetate with MolForge

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Related Compounds

US10676431, Example 6
CID 139454918
P1 Phenyl Ring, 31
CID 54592294
8-(4-Methylphenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3871232
US10676431, Example 14
CID 139454942
US10676431, Example 37
CID 139454956
US10676431, Example 33
CID 139455080
US10584116, Example 12
CID 154827292
2-[4-ethyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16497181
N-[4-({1-[2-(4-fluorophenyl)ethyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl}sulfamoyl)phenyl]acetamide
CID 16764159
1-[(3R)-1-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226710
1-[(3R)-1-[4-[2-(methylsulfamoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 129226990
2-[8-(4-methylphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 4568294

Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-benzyl-2,4-dioxo-1,3-diaza-8-azoniaspiro[4.5]decan-1-yl)-4-fluorophenyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetate?
The IUPAC name of 4-[2-(8-benzyl-2,4-dioxo-1,3-diaza-8-azoniaspiro[4.5]decan-1-yl)-4-fluorophenyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetate (CID 87533201) is 4-[2-(8-benzyl-2,4-dioxo-1,3-diaza-8-azoniaspiro[4.5]decan-1-yl)-4-fluorophenyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[2-(8-benzyl-2,4-dioxo-1,3-diaza-8-azoniaspiro[4.5]decan-1-yl)-4-fluorophenyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetate?
The canonical SMILES for 4-[2-(8-benzyl-2,4-dioxo-1,3-diaza-8-azoniaspiro[4.5]decan-1-yl)-4-fluorophenyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetate is CN(C)S(=O)(=O)c1ccc(-c2ccc(F)cc2N2C(=O)NC(=O)C23CC[NH+](Cc2ccccc2)CC3)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-[2-(8-benzyl-2,4-dioxo-1,3-diaza-8-azoniaspiro[4.5]decan-1-yl)-4-fluorophenyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetate?
The InChIKey is KCLRXRRQDUQJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4S.C2HF3O2/c1-31(2)38(36,37)23-11-8-21(9-12-23)24-13-10-22(29)18-25(24)33-27(35)30-26(34)28(33)14-16-32(17-15-28)19-20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-13,18H,14-17,19H2,1-2H3,(H,30,34,35);(H,6,7).
What are the key properties of 4-[2-(8-benzyl-2,4-dioxo-1,3-diaza-8-azoniaspiro[4.5]decan-1-yl)-4-fluorophenyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetate?
4-[2-(8-benzyl-2,4-dioxo-1,3-diaza-8-azoniaspiro[4.5]decan-1-yl)-4-fluorophenyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetate has a molecular weight of 650.65 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-benzyl-2,4-dioxo-1,3-diaza-8-azoniaspiro[4.5]decan-1-yl)-4-fluorophenyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87533201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).