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

C20H23N3O3S — CID 97492643

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

(2S,3S)-5-(3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (PubChem CID 97492643) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is (2S,3S)-5-(3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-5-(3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
• PubChem CID: 97492643
• Molecular Formula: C20H23N3O3S
• Molecular Weight: 385.49 g/mol
• Exact Mass: 385.15
• IUPAC Name: (2S,3S)-5-(3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
• SMILES: Cc1cccc(S(=O)(=O)N2CC[C@]3(C[C@@H]3C(=O)NCc3cccnc3)C2)c1
• InChI: InChI=1S/C20H23N3O3S/c1-15-4-2-6-17(10-15)27(25,26)23-9-7-20(14-23)11-18(20)19(24)22-13-16-5-3-8-21-12-16/h2-6,8,10,12,18H,7,9,11,13-14H2,1H3,(H,22,24)/t18-,20+/m1/s1
• InChIKey: QZNYACNFMVXXOA-QUCCMNQESA-N
• XLogP: 2.11
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.49
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-(3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?

The IUPAC name of (2S,3S)-5-(3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (CID 97492643) is (2S,3S)-5-(3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.

What is the SMILES notation for (2S,3S)-5-(3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?

The canonical SMILES for (2S,3S)-5-(3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is Cc1cccc(S(=O)(=O)N2CC[C@]3(C[C@@H]3C(=O)NCc3cccnc3)C2)c1.

What is the InChIKey of (2S,3S)-5-(3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?

The InChIKey is QZNYACNFMVXXOA-QUCCMNQESA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-15-4-2-6-17(10-15)27(25,26)23-9-7-20(14-23)11-18(20)19(24)22-13-16-5-3-8-21-12-16/h2-6,8,10,12,18H,7,9,11,13-14H2,1H3,(H,22,24)/t18-,20+/m1/s1.

What are the key properties of (2S,3S)-5-(3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?

(2S,3S)-5-(3-methylphenyl)sulfonyl-N-(pyridin-3-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 (2S,3S)-5-(3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 97492643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).