8-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C23H26FN3O4S — CID 91410672

IUPAC8-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCCCc1ccccc1)C1=CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ON1
InChIInChI=1S/C23H26FN3O4S/c24-19-8-10-20(11-9-19)32(29,30)27-15-12-23(13-16-27)17-21(26-31-23)22(28)25-14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11,17,26H,4,7,12-16H2,(H,25,28)
InChIKeyZTDZUCPFNYEHCT-UHFFFAOYSA-N
MW459.54 g/mol
LogP2.52
Rot. Bonds7

About 8-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

8-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91410672) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is 8-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound Name8-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91410672
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name8-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCCCc1ccccc1)C1=CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ON1
InChIInChI=1S/C23H26FN3O4S/c24-19-8-10-20(11-9-19)32(29,30)27-15-12-23(13-16-27)17-21(26-31-23)22(28)25-14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11,17,26H,4,7,12-16H2,(H,25,28)
InChIKeyZTDZUCPFNYEHCT-UHFFFAOYSA-N
XLogP2.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]piperidine-1-carboxylate
CID 90784927
(4-Benzylpiperidin-1-yl)-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
CID 90792437
[8-(4-Fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(3-phenylpropyl)piperazin-1-yl]methanone
CID 90852734
[4-(3-Phenylpropyl)piperazin-1-yl]-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
CID 91091335
N-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91178972
N-[2-(dimethylamino)ethyl]-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91197085
N-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91206587
N-(cyclopropylmethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91208149
8-(4-fluorophenyl)sulfonyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91302575
8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91358612
(4-Cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
CID 91451185
2-(3,4-Difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone
CID 91550638

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of 8-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91410672) is 8-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for 8-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for 8-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NCCCc1ccccc1)C1=CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ON1.
What is the InChIKey of 8-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is ZTDZUCPFNYEHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c24-19-8-10-20(11-9-19)32(29,30)27-15-12-23(13-16-27)17-21(26-31-23)22(28)25-14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11,17,26H,4,7,12-16H2,(H,25,28).
What are the key properties of 8-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
8-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91410672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).