1,1,1-trifluoro-N-[6-[2-pyridin-2-ylsulfonyl-5-(trifluoromethoxy)phenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide

C20H19F6N3O7S3 — CID 46226278

IUPAC1,1,1-trifluoro-N-[6-[2-pyridin-2-ylsulfonyl-5-(trifluoromethoxy)phenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide
SMILESO=S(=O)(c1ccccn1)c1ccc(OC(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)CC2NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H19F6N3O7S3/c21-19(22,23)36-13-4-5-14(37(30,31)17-3-1-2-8-27-17)15(11-13)38(32,33)29-9-6-18(7-10-29)12-16(18)28-39(34,35)20(24,25)26/h1-5,8,11,16,28H,6-7,9-10,12H2
InChIKeyGUETVUDZJQRDME-UHFFFAOYSA-N
MW623.58 g/mol
LogP2.80
Rot. Bonds7

About 1,1,1-trifluoro-N-[6-[2-pyridin-2-ylsulfonyl-5-(trifluoromethoxy)phenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide

1,1,1-trifluoro-N-[6-[2-pyridin-2-ylsulfonyl-5-(trifluoromethoxy)phenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide (PubChem CID 46226278) has the molecular formula C20H19F6N3O7S3 and a molecular weight of 623.58 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[6-[2-pyridin-2-ylsulfonyl-5-(trifluoromethoxy)phenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[6-[2-pyridin-2-ylsulfonyl-5-(trifluoromethoxy)phenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide
PubChem CID46226278
Molecular FormulaC20H19F6N3O7S3
Molecular Weight623.58 g/mol
Exact Mass623.03
IUPAC Name1,1,1-trifluoro-N-[6-[2-pyridin-2-ylsulfonyl-5-(trifluoromethoxy)phenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide
SMILESO=S(=O)(c1ccccn1)c1ccc(OC(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)CC2NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H19F6N3O7S3/c21-19(22,23)36-13-4-5-14(37(30,31)17-3-1-2-8-27-17)15(11-13)38(32,33)29-9-6-18(7-10-29)12-16(18)28-39(34,35)20(24,25)26/h1-5,8,11,16,28H,6-7,9-10,12H2
InChIKeyGUETVUDZJQRDME-UHFFFAOYSA-N
XLogP2.80
TPSA139.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.58
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[6-[2-pyridin-2-ylsulfonyl-5-(trifluoromethoxy)phenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[6-[2-pyridin-2-ylsulfonyl-5-(trifluoromethoxy)phenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide (CID 46226278) is 1,1,1-trifluoro-N-[6-[2-pyridin-2-ylsulfonyl-5-(trifluoromethoxy)phenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[6-[2-pyridin-2-ylsulfonyl-5-(trifluoromethoxy)phenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[6-[2-pyridin-2-ylsulfonyl-5-(trifluoromethoxy)phenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide is O=S(=O)(c1ccccn1)c1ccc(OC(F)(F)F)cc1S(=O)(=O)N1CCC2(CC1)CC2NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[6-[2-pyridin-2-ylsulfonyl-5-(trifluoromethoxy)phenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide?
The InChIKey is GUETVUDZJQRDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3O7S3/c21-19(22,23)36-13-4-5-14(37(30,31)17-3-1-2-8-27-17)15(11-13)38(32,33)29-9-6-18(7-10-29)12-16(18)28-39(34,35)20(24,25)26/h1-5,8,11,16,28H,6-7,9-10,12H2.
What are the key properties of 1,1,1-trifluoro-N-[6-[2-pyridin-2-ylsulfonyl-5-(trifluoromethoxy)phenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide?
1,1,1-trifluoro-N-[6-[2-pyridin-2-ylsulfonyl-5-(trifluoromethoxy)phenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide has a molecular weight of 623.58 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[6-[2-pyridin-2-ylsulfonyl-5-(trifluoromethoxy)phenyl]sulfonyl-6-azaspiro[2.5]octan-2-yl]methanesulfonamide is sourced from PubChem (CID 46226278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).