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

C21H21F2N3O4S — CID 91178972

IUPACN-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCc1ccccc1F)C1=CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ON1
InChIInChI=1S/C21H21F2N3O4S/c22-16-5-7-17(8-6-16)31(28,29)26-11-9-21(10-12-26)13-19(25-30-21)20(27)24-14-15-3-1-2-4-18(15)23/h1-8,13,25H,9-12,14H2,(H,24,27)
InChIKeyRTWMHXGUXDDEHC-UHFFFAOYSA-N
MW449.48 g/mol
LogP2.22
Rot. Bonds5

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

N-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91178972) has the molecular formula C21H21F2N3O4S and a molecular weight of 449.48 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91178972
Molecular FormulaC21H21F2N3O4S
Molecular Weight449.48 g/mol
Exact Mass449.12
IUPAC NameN-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCc1ccccc1F)C1=CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ON1
InChIInChI=1S/C21H21F2N3O4S/c22-16-5-7-17(8-6-16)31(28,29)26-11-9-21(10-12-26)13-19(25-30-21)20(27)24-14-15-3-1-2-4-18(15)23/h1-8,13,25H,9-12,14H2,(H,24,27)
InChIKeyRTWMHXGUXDDEHC-UHFFFAOYSA-N
XLogP2.22
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-Fluorophenyl)methyl]-2-[6-methyl-3-(4-methylbenzenesulfonamido)-2-oxo-1,2-dihydropyridin-1-YL]acetamide
CID 53161460
N-[(4-Fluorophenyl)methyl]-2-[6-methyl-3-(4-methylbenzenesulfonamido)-2-oxo-1,2-dihydropyridin-1-YL]acetamide
CID 53161475
(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
8-(dimethylsulfamoyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90931429
N-[(3-chlorophenyl)methyl]-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90952018
[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-(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

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91178972) is N-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NCc1ccccc1F)C1=CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ON1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is RTWMHXGUXDDEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4S/c22-16-5-7-17(8-6-16)31(28,29)26-11-9-21(10-12-26)13-19(25-30-21)20(27)24-14-15-3-1-2-4-18(15)23/h1-8,13,25H,9-12,14H2,(H,24,27).
What are the key properties of N-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91178972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).