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

C22H23FN4O6S — CID 91358612

IUPAC8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCC(NC(=O)C1=CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ON1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23FN4O6S/c1-15(16-2-6-18(7-3-16)27(29)30)24-21(28)20-14-22(33-25-20)10-12-26(13-11-22)34(31,32)19-8-4-17(23)5-9-19/h2-9,14-15,25H,10-13H2,1H3,(H,24,28)
InChIKeyPJHPRGKXBCOBEG-UHFFFAOYSA-N
MW490.51 g/mol
LogP2.55
Rot. Bonds6

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

8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91358612) has the molecular formula C22H23FN4O6S and a molecular weight of 490.51 g/mol. Its IUPAC name is 8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound Name8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91358612
Molecular FormulaC22H23FN4O6S
Molecular Weight490.51 g/mol
Exact Mass490.13
IUPAC Name8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCC(NC(=O)C1=CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ON1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23FN4O6S/c1-15(16-2-6-18(7-3-16)27(29)30)24-21(28)20-14-22(33-25-20)10-12-26(13-11-22)34(31,32)19-8-4-17(23)5-9-19/h2-9,14-15,25H,10-13H2,1H3,(H,24,28)
InChIKeyPJHPRGKXBCOBEG-UHFFFAOYSA-N
XLogP2.55
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-{5-(4-nitrophenyl)-2-oxo-3-[(4-sulfamoylphenyl)amino]-2,5-dihydro-1H-pyrrol-1-yl}benzenesulfonamide
CID 3726862
(E)-3-(4-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 1308682
4-fluoro-N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide
CID 44533575
N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 44533577
2-[({[(4-fluorophenyl)sulfonyl]amino}carbonyl)(4-nitrobenzyl)amino]-N-hydroxypropanamide
CID 44364626
2-[(4-Fluoro-benzenesulfonyl)-(4-nitro-benzyl)-amino]-N-hydroxy-propionamide
CID 44364429
N-(3-Fluoro-4-methylphenyl)-2-[4-(3-nitrobenzenesulfonyl)piperazin-1-YL]acetamide
CID 16001716
2-[3-[(3-nitrophenyl)sulfonylamino]-2-oxo-6-phenylpyridin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 22405603
8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 67392479
N-[[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]methyl]-N-methyl-2-nitrobenzenesulfonamide
CID 87484455
N-[1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 87484786
N-[2-fluoro-4-[3-oxo-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-1-enyl]phenyl]methanesulfonamide
CID 91064816

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of 8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91358612) is 8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for 8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for 8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is CC(NC(=O)C1=CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ON1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is PJHPRGKXBCOBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O6S/c1-15(16-2-6-18(7-3-16)27(29)30)24-21(28)20-14-22(33-25-20)10-12-26(13-11-22)34(31,32)19-8-4-17(23)5-9-19/h2-9,14-15,25H,10-13H2,1H3,(H,24,28).
What are the key properties of 8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 490.51 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91358612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).