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

C22H23FN4O6S — CID 67392479

IUPAC8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCC(NC(=O)C1=NOC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1)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/h2-9,15H,10-14H2,1H3,(H,24,28)
InChIKeyBIMYGJICMWRSFD-UHFFFAOYSA-N
MW490.51 g/mol
LogP2.91
Rot. Bonds6

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

8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 67392479) 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-2-ene-3-carboxamide.

Molecular Properties

Compound Name8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
PubChem CID67392479
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-2-ene-3-carboxamide
SMILESCC(NC(=O)C1=NOC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1)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/h2-9,15H,10-14H2,1H3,(H,24,28)
InChIKeyBIMYGJICMWRSFD-UHFFFAOYSA-N
XLogP2.91
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
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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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-2-ene-3-carboxamide?
The IUPAC name of 8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 67392479) is 8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-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-2-ene-3-carboxamide?
The canonical SMILES for 8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is CC(NC(=O)C1=NOC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1)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-2-ene-3-carboxamide?
The InChIKey is BIMYGJICMWRSFD-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/h2-9,15H,10-14H2,1H3,(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-2-ene-3-carboxamide?
8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 490.51 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 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-2-ene-3-carboxamide is sourced from PubChem (CID 67392479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).