5-(benzenesulfonyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid

C22H24F3N3O5S — CID 155843702

IUPAC5-(benzenesulfonyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccccn1)C(=O)C1CC12CCN(S(=O)(=O)c1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O3S.C2HF3O2/c1-22(14-16-7-5-6-11-21-16)19(24)18-13-20(18)10-12-23(15-20)27(25,26)17-8-3-2-4-9-17;3-2(4,5)1(6)7/h2-9,11,18H,10,12-15H2,1H3;(H,6,7)
InChIKeyDOHRBDFSHNEWGK-UHFFFAOYSA-N
MW499.51 g/mol
LogP2.77
Rot. Bonds5

About 5-(benzenesulfonyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid

5-(benzenesulfonyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155843702) has the molecular formula C22H24F3N3O5S and a molecular weight of 499.51 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155843702
Molecular FormulaC22H24F3N3O5S
Molecular Weight499.51 g/mol
Exact Mass499.14
IUPAC Name5-(benzenesulfonyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccccn1)C(=O)C1CC12CCN(S(=O)(=O)c1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O3S.C2HF3O2/c1-22(14-16-7-5-6-11-21-16)19(24)18-13-20(18)10-12-23(15-20)27(25,26)17-8-3-2-4-9-17;3-2(4,5)1(6)7/h2-9,11,18H,10,12-15H2,1H3;(H,6,7)
InChIKeyDOHRBDFSHNEWGK-UHFFFAOYSA-N
XLogP2.77
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493093
N-methyl-5-(2-methylpropylsulfonyl)-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131658281
5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155843663
2-N-methyl-5-N-(4-methylphenyl)-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155842348
5-benzoyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 134074281
2-N,5-N,5-N-trimethyl-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 134072548
(2S,3S)-N-methyl-5-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97396726
(2R,3S)-N-methyl-5-(3-phenylpropanoyl)-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493081
5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131656949
(2R,3R)-5-(2-cyclopentylacetyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493139
(2R,3S)-2-N-methyl-5-N-propan-2-yl-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97493125
(2S,3R)-5-N-cyclopentyl-2-N-methyl-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97493132

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(benzenesulfonyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155843702) is 5-(benzenesulfonyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(benzenesulfonyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(benzenesulfonyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid is CN(Cc1ccccn1)C(=O)C1CC12CCN(S(=O)(=O)c1ccccc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(benzenesulfonyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DOHRBDFSHNEWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S.C2HF3O2/c1-22(14-16-7-5-6-11-21-16)19(24)18-13-20(18)10-12-23(15-20)27(25,26)17-8-3-2-4-9-17;3-2(4,5)1(6)7/h2-9,11,18H,10,12-15H2,1H3;(H,6,7).
What are the key properties of 5-(benzenesulfonyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(benzenesulfonyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 499.51 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).