(2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

C20H23N3O3S — CID 98778370

IUPAC(2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(C[C@H]3C(=O)NCc3ccncc3)C2)cc1
InChIInChI=1S/C20H23N3O3S/c1-15-2-4-17(5-3-15)27(25,26)23-11-8-20(14-23)12-18(20)19(24)22-13-16-6-9-21-10-7-16/h2-7,9-10,18H,8,11-14H2,1H3,(H,22,24)/t18-,20+/m0/s1
InChIKeyKAEOQLDTDOJXOX-AZUAARDMSA-N
MW385.49 g/mol
LogP2.11
Rot. Bonds5

About (2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

(2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (PubChem CID 98778370) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is (2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
PubChem CID98778370
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name(2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(C[C@H]3C(=O)NCc3ccncc3)C2)cc1
InChIInChI=1S/C20H23N3O3S/c1-15-2-4-17(5-3-15)27(25,26)23-11-8-20(14-23)12-18(20)19(24)22-13-16-6-9-21-10-7-16/h2-7,9-10,18H,8,11-14H2,1H3,(H,22,24)/t18-,20+/m0/s1
InChIKeyKAEOQLDTDOJXOX-AZUAARDMSA-N
XLogP2.11
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-5-(3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492643
(2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492714
(2R,3R)-5-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493190
5-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131638456
(2R,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 98778353
1-(4-ethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 113004556
(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492949
6-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126463249
(2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492720
2-[(2,5-dimethylphenyl)methyl]-N-(pyridin-4-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91924927
1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 1077698
5-(2-cyclopentylacetyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155842369

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The IUPAC name of (2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (CID 98778370) is (2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for (2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for (2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC[C@@]3(C[C@H]3C(=O)NCc3ccncc3)C2)cc1.
What is the InChIKey of (2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The InChIKey is KAEOQLDTDOJXOX-AZUAARDMSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-15-2-4-17(5-3-15)27(25,26)23-11-8-20(14-23)12-18(20)19(24)22-13-16-6-9-21-10-7-16/h2-7,9-10,18H,8,11-14H2,1H3,(H,22,24)/t18-,20+/m0/s1.
What are the key properties of (2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
(2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 98778370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).