7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

C21H25N5O4S — CID 131643069

About 7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (PubChem CID 131643069) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.

Molecular Properties

• Compound Name: 7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
• PubChem CID: 131643069
• Molecular Formula: C21H25N5O4S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.16
• IUPAC Name: 7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
• SMILES: CCc1ccc(S(=O)(=O)N2CCC3(CC(C(=O)NCc4cnc(C)cn4)=NO3)C2)cc1
• InChI: InChI=1S/C21H25N5O4S/c1-3-16-4-6-18(7-5-16)31(28,29)26-9-8-21(14-26)10-19(25-30-21)20(27)24-13-17-12-22-15(2)11-23-17/h4-7,11-12H,3,8-10,13-14H2,1-2H3,(H,24,27)
• InChIKey: FUVFAISCSVFQLU-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 113.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?

The IUPAC name of 7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (CID 131643069) is 7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.

What is the SMILES notation for 7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?

The canonical SMILES for 7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is CCc1ccc(S(=O)(=O)N2CCC3(CC(C(=O)NCc4cnc(C)cn4)=NO3)C2)cc1.

What is the InChIKey of 7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?

The InChIKey is FUVFAISCSVFQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-3-16-4-6-18(7-5-16)31(28,29)26-9-8-21(14-26)10-19(25-30-21)20(27)24-13-17-12-22-15(2)11-23-17/h4-7,11-12H,3,8-10,13-14H2,1-2H3,(H,24,27).

What are the key properties of 7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?

7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-ethylphenyl)sulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is sourced from PubChem (CID 131643069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).