(2S,5R,6S)-6-methyl-8-(4-methylphenyl)sulfonyl-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide

C22H27N3O4S — CID 98780731

About (2S,5R,6S)-6-methyl-8-(4-methylphenyl)sulfonyl-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide

(2S,5R,6S)-6-methyl-8-(4-methylphenyl)sulfonyl-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide (PubChem CID 98780731) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is (2S,5R,6S)-6-methyl-8-(4-methylphenyl)sulfonyl-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,6S)-6-methyl-8-(4-methylphenyl)sulfonyl-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide
• PubChem CID: 98780731
• Molecular Formula: C22H27N3O4S
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.17
• IUPAC Name: (2S,5R,6S)-6-methyl-8-(4-methylphenyl)sulfonyl-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2CC[C@]3(CC[C@@H](C(=O)Nc4cccnc4)O3)[C@@H](C)C2)cc1
• InChI: InChI=1S/C22H27N3O4S/c1-16-5-7-19(8-6-16)30(27,28)25-13-11-22(17(2)15-25)10-9-20(29-22)21(26)24-18-4-3-12-23-14-18/h3-8,12,14,17,20H,9-11,13,15H2,1-2H3,(H,24,26)/t17-,20-,22+/m0/s1
• InChIKey: CNJZDKGJBSXVDW-RBDMOPTHSA-N
• XLogP: 2.98
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-methyl-8-(4-methylphenyl)sulfonyl-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide?

The IUPAC name of (2S,5R,6S)-6-methyl-8-(4-methylphenyl)sulfonyl-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide (CID 98780731) is (2S,5R,6S)-6-methyl-8-(4-methylphenyl)sulfonyl-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide.

What is the SMILES notation for (2S,5R,6S)-6-methyl-8-(4-methylphenyl)sulfonyl-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide?

The canonical SMILES for (2S,5R,6S)-6-methyl-8-(4-methylphenyl)sulfonyl-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC[C@]3(CC[C@@H](C(=O)Nc4cccnc4)O3)[C@@H](C)C2)cc1.

What is the InChIKey of (2S,5R,6S)-6-methyl-8-(4-methylphenyl)sulfonyl-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide?

The InChIKey is CNJZDKGJBSXVDW-RBDMOPTHSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-16-5-7-19(8-6-16)30(27,28)25-13-11-22(17(2)15-25)10-9-20(29-22)21(26)24-18-4-3-12-23-14-18/h3-8,12,14,17,20H,9-11,13,15H2,1-2H3,(H,24,26)/t17-,20-,22+/m0/s1.

What are the key properties of (2S,5R,6S)-6-methyl-8-(4-methylphenyl)sulfonyl-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide?

(2S,5R,6S)-6-methyl-8-(4-methylphenyl)sulfonyl-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide has a molecular weight of 429.54 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6S)-6-methyl-8-(4-methylphenyl)sulfonyl-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide is sourced from PubChem (CID 98780731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).