8-(2,5-dichlorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C22H19Cl2F4N3O4S — CID 91425189

IUPAC8-(2,5-dichlorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCc1cc(F)cc(C(F)(F)F)c1)C1=CC2(CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)ON1
InChIInChI=1S/C22H19Cl2F4N3O4S/c23-15-1-2-17(24)19(10-15)36(33,34)31-5-3-21(4-6-31)11-18(30-35-21)20(32)29-12-13-7-14(22(26,27)28)9-16(25)8-13/h1-2,7-11,30H,3-6,12H2,(H,29,32)
InChIKeyRBIOFLWVDJEFOE-UHFFFAOYSA-N
MW568.38 g/mol
LogP4.41
Rot. Bonds5

About 8-(2,5-dichlorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

8-(2,5-dichlorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91425189) has the molecular formula C22H19Cl2F4N3O4S and a molecular weight of 568.38 g/mol. Its IUPAC name is 8-(2,5-dichlorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound Name8-(2,5-dichlorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91425189
Molecular FormulaC22H19Cl2F4N3O4S
Molecular Weight568.38 g/mol
Exact Mass567.04
IUPAC Name8-(2,5-dichlorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCc1cc(F)cc(C(F)(F)F)c1)C1=CC2(CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)ON1
InChIInChI=1S/C22H19Cl2F4N3O4S/c23-15-1-2-17(24)19(10-15)36(33,34)31-5-3-21(4-6-31)11-18(30-35-21)20(32)29-12-13-7-14(22(26,27)28)9-16(25)8-13/h1-2,7-11,30H,3-6,12H2,(H,29,32)
InChIKeyRBIOFLWVDJEFOE-UHFFFAOYSA-N
XLogP4.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.38
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(2,5-dichlorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 10188104
N-[(3-chlorophenyl)methyl]-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90952018
N-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91178972
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-(2,5-dichlorophenyl)sulfonyl-N-(1,3-diphenylpropan-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90828477
N-[(3,5-dichlorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91018741
N-benzyl-8-(3-chlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91235172
(4-Benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
CID 91334207

Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dichlorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of 8-(2,5-dichlorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91425189) is 8-(2,5-dichlorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for 8-(2,5-dichlorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for 8-(2,5-dichlorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NCc1cc(F)cc(C(F)(F)F)c1)C1=CC2(CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)ON1.
What is the InChIKey of 8-(2,5-dichlorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is RBIOFLWVDJEFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F4N3O4S/c23-15-1-2-17(24)19(10-15)36(33,34)31-5-3-21(4-6-31)11-18(30-35-21)20(32)29-12-13-7-14(22(26,27)28)9-16(25)8-13/h1-2,7-11,30H,3-6,12H2,(H,29,32).
What are the key properties of 8-(2,5-dichlorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
8-(2,5-dichlorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 568.38 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dichlorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91425189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).