9-(3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

C21H24N4O4S — CID 134079578

About 9-(3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

9-(3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 134079578) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 9-(3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

• Compound Name: 9-(3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
• PubChem CID: 134079578
• Molecular Formula: C21H24N4O4S
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.15
• IUPAC Name: 9-(3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
• SMILES: Cc1cccc(S(=O)(=O)N2CCCC3(CC(C(=O)NCc4ccncc4)=NO3)C2)c1
• InChI: InChI=1S/C21H24N4O4S/c1-16-4-2-5-18(12-16)30(27,28)25-11-3-8-21(15-25)13-19(24-29-21)20(26)23-14-17-6-9-22-10-7-17/h2,4-7,9-10,12H,3,8,11,13-15H2,1H3,(H,23,26)
• InChIKey: QZYHUMUMIVARKE-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 100.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The IUPAC name of 9-(3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 134079578) is 9-(3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.

What is the SMILES notation for 9-(3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The canonical SMILES for 9-(3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is Cc1cccc(S(=O)(=O)N2CCCC3(CC(C(=O)NCc4ccncc4)=NO3)C2)c1.

What is the InChIKey of 9-(3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The InChIKey is QZYHUMUMIVARKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-16-4-2-5-18(12-16)30(27,28)25-11-3-8-21(15-25)13-19(24-29-21)20(26)23-14-17-6-9-22-10-7-17/h2,4-7,9-10,12H,3,8,11,13-15H2,1H3,(H,23,26).

What are the key properties of 9-(3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

9-(3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 134079578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).