N-[6-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]-2,2,2-trifluoroacetamide

C21H19ClF4N2O5S2 — CID 58639112

IUPACN-[6-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CC12CCN(S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F)CC2)C(F)(F)F
InChIInChI=1S/C21H19ClF4N2O5S2/c22-13-5-6-16(17(11-13)34(30,31)15-4-2-1-3-14(15)23)35(32,33)28-9-7-20(8-10-28)12-18(20)27-19(29)21(24,25)26/h1-6,11,18H,7-10,12H2,(H,27,29)
InChIKeyIPNYDESIFDJZPK-UHFFFAOYSA-N
MW554.97 g/mol
LogP3.53
Rot. Bonds5

About N-[6-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]-2,2,2-trifluoroacetamide

N-[6-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 58639112) has the molecular formula C21H19ClF4N2O5S2 and a molecular weight of 554.97 g/mol. Its IUPAC name is N-[6-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[6-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID58639112
Molecular FormulaC21H19ClF4N2O5S2
Molecular Weight554.97 g/mol
Exact Mass554.04
IUPAC NameN-[6-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CC12CCN(S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F)CC2)C(F)(F)F
InChIInChI=1S/C21H19ClF4N2O5S2/c22-13-5-6-16(17(11-13)34(30,31)15-4-2-1-3-14(15)23)35(32,33)28-9-7-20(8-10-28)12-18(20)27-19(29)21(24,25)26/h1-6,11,18H,7-10,12H2,(H,27,29)
InChIKeyIPNYDESIFDJZPK-UHFFFAOYSA-N
XLogP3.53
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.97
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[6-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]-2,2,2-trifluoroacetamide (CID 58639112) is N-[6-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[6-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[6-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]-2,2,2-trifluoroacetamide is O=C(NC1CC12CCN(S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F)CC2)C(F)(F)F.
What is the InChIKey of N-[6-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is IPNYDESIFDJZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N2O5S2/c22-13-5-6-16(17(11-13)34(30,31)15-4-2-1-3-14(15)23)35(32,33)28-9-7-20(8-10-28)12-18(20)27-19(29)21(24,25)26/h1-6,11,18H,7-10,12H2,(H,27,29).
What are the key properties of N-[6-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]-2,2,2-trifluoroacetamide?
N-[6-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 554.97 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-chloro-2-(2-fluorophenyl)sulfonylphenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58639112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).