(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

C22H27N3O3S — CID 97493093

IUPAC(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CC[C@]3(C[C@@H]3C(=O)N(C)Cc3ccccn3)C2)cc1
InChIInChI=1S/C22H27N3O3S/c1-3-17-7-9-19(10-8-17)29(27,28)25-13-11-22(16-25)14-20(22)21(26)24(2)15-18-6-4-5-12-23-18/h4-10,12,20H,3,11,13-16H2,1-2H3/t20-,22+/m1/s1
InChIKeyFOYULLWKGYKPSK-IRLDBZIGSA-N
MW413.54 g/mol
LogP2.70
Rot. Bonds6

About (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (PubChem CID 97493093) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
PubChem CID97493093
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CC[C@]3(C[C@@H]3C(=O)N(C)Cc3ccccn3)C2)cc1
InChIInChI=1S/C22H27N3O3S/c1-3-17-7-9-19(10-8-17)29(27,28)25-13-11-22(16-25)14-20(22)21(26)24(2)15-18-6-4-5-12-23-18/h4-10,12,20H,3,11,13-16H2,1-2H3/t20-,22+/m1/s1
InChIKeyFOYULLWKGYKPSK-IRLDBZIGSA-N
XLogP2.70
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(benzenesulfonyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155843702
N-methyl-5-(2-methylpropylsulfonyl)-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131658281
2-N,5-N,5-N-trimethyl-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 134072548
5-benzoyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 134074281
(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
(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
(2R,3R)-5-(2-cyclopentylacetyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493139
(2S,3R)-5-N-cyclopentyl-2-N-methyl-2-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97493132
5-(4-fluorobenzoyl)-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131656949
N-methyl-5-(3-methylthiophene-2-carbonyl)-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131656954
N-methyl-5-(3-methylbenzoyl)-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131654217

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The IUPAC name of (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (CID 97493093) is (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is CCc1ccc(S(=O)(=O)N2CC[C@]3(C[C@@H]3C(=O)N(C)Cc3ccccn3)C2)cc1.
What is the InChIKey of (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The InChIKey is FOYULLWKGYKPSK-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-3-17-7-9-19(10-8-17)29(27,28)25-13-11-22(16-25)14-20(22)21(26)24(2)15-18-6-4-5-12-23-18/h4-10,12,20H,3,11,13-16H2,1-2H3/t20-,22+/m1/s1.
What are the key properties of (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-(4-ethylphenyl)sulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 97493093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).