8-(2-chlorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-1,6-dione

C21H18ClF3N2O5S — CID 58056620

IUPAC8-(2-chlorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-1,6-dione
SMILESO=C1CN(S(=O)(=O)c2ccccc2Cl)CCC12CCN(c1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C21H18ClF3N2O5S/c22-16-3-1-2-4-17(16)33(30,31)26-11-9-20(18(28)13-26)10-12-27(19(20)29)14-5-7-15(8-6-14)32-21(23,24)25/h1-8H,9-13H2
InChIKeyHUKFCLPCVFFLRA-UHFFFAOYSA-N
MW502.90 g/mol
LogP3.63
Rot. Bonds4

About 8-(2-chlorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-1,6-dione

8-(2-chlorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-1,6-dione (PubChem CID 58056620) has the molecular formula C21H18ClF3N2O5S and a molecular weight of 502.90 g/mol. Its IUPAC name is 8-(2-chlorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-1,6-dione.

Molecular Properties

Compound Name8-(2-chlorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-1,6-dione
PubChem CID58056620
Molecular FormulaC21H18ClF3N2O5S
Molecular Weight502.90 g/mol
Exact Mass502.06
IUPAC Name8-(2-chlorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-1,6-dione
SMILESO=C1CN(S(=O)(=O)c2ccccc2Cl)CCC12CCN(c1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C21H18ClF3N2O5S/c22-16-3-1-2-4-17(16)33(30,31)26-11-9-20(18(28)13-26)10-12-27(19(20)29)14-5-7-15(8-6-14)32-21(23,24)25/h1-8H,9-13H2
InChIKeyHUKFCLPCVFFLRA-UHFFFAOYSA-N
XLogP3.63
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.90
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-1,6-dione?
The IUPAC name of 8-(2-chlorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-1,6-dione (CID 58056620) is 8-(2-chlorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-1,6-dione.
What is the SMILES notation for 8-(2-chlorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-1,6-dione?
The canonical SMILES for 8-(2-chlorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-1,6-dione is O=C1CN(S(=O)(=O)c2ccccc2Cl)CCC12CCN(c1ccc(OC(F)(F)F)cc1)C2=O.
What is the InChIKey of 8-(2-chlorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-1,6-dione?
The InChIKey is HUKFCLPCVFFLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O5S/c22-16-3-1-2-4-17(16)33(30,31)26-11-9-20(18(28)13-26)10-12-27(19(20)29)14-5-7-15(8-6-14)32-21(23,24)25/h1-8H,9-13H2.
What are the key properties of 8-(2-chlorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-1,6-dione?
8-(2-chlorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-1,6-dione has a molecular weight of 502.90 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)sulfonyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decane-1,6-dione is sourced from PubChem (CID 58056620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).