N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide

C22H25FN2O5S — CID 3237733

IUPACN-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide
SMILESO=C(C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H25FN2O5S/c23-18-6-8-19(9-7-18)31(27,28)24-20(16-17-4-2-1-3-5-17)21(26)25-12-10-22(11-13-25)29-14-15-30-22/h1-9,20,24H,10-16H2
InChIKeyVZFTXRABRMMWGX-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.08
Rot. Bonds6

About N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide

N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 3237733) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide
PubChem CID3237733
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC NameN-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide
SMILESO=C(C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H25FN2O5S/c23-18-6-8-19(9-7-18)31(27,28)24-20(16-17-4-2-1-3-5-17)21(26)25-12-10-22(11-13-25)29-14-15-30-22/h1-9,20,24H,10-16H2
InChIKeyVZFTXRABRMMWGX-UHFFFAOYSA-N
XLogP2.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30143593
N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]quinoline-8-sulfonamide
CID 20950520
4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 4263217
ethyl 1-[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 30143541
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide
CID 30143645
4-chloro-N-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 110347324
4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
CID 94862892
4-ethoxy-N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144454
sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 139844001
N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43888849
(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-methyl-3-phenylpropanamide
CID 28540532
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide (CID 3237733) is N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide is O=C(C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCC2(CC1)OCCO2.
What is the InChIKey of N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is VZFTXRABRMMWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c23-18-6-8-19(9-7-18)31(27,28)24-20(16-17-4-2-1-3-5-17)21(26)25-12-10-22(11-13-25)29-14-15-30-22/h1-9,20,24H,10-16H2.
What are the key properties of N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide?
N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 448.52 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3237733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).