N-(5-fluoro-2-methylphenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide

C28H38FN3O4S — CID 124941949

About N-(5-fluoro-2-methylphenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide

N-(5-fluoro-2-methylphenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide (PubChem CID 124941949) has the molecular formula C28H38FN3O4S and a molecular weight of 531.69 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-fluoro-2-methylphenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide
• PubChem CID: 124941949
• Molecular Formula: C28H38FN3O4S
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.26
• IUPAC Name: N-(5-fluoro-2-methylphenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N2C[C@]3(CCCN(CC(=O)Nc4cc(F)ccc4C)C3)OC[C@@H]2CC(C)C)cc1
• InChI: InChI=1S/C28H38FN3O4S/c1-20(2)14-24-17-36-28(19-32(24)37(34,35)25-10-6-21(3)7-11-25)12-5-13-31(18-28)16-27(33)30-26-15-23(29)9-8-22(26)4/h6-11,15,20,24H,5,12-14,16-19H2,1-4H3,(H,30,33)/t24-,28+/m0/s1
• InChIKey: ARAPDEHFNFNXQM-RBJSKKJNSA-N
• XLogP: 4.35
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide?

The IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide (CID 124941949) is N-(5-fluoro-2-methylphenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide.

What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide?

The canonical SMILES for N-(5-fluoro-2-methylphenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide is Cc1ccc(S(=O)(=O)N2C[C@]3(CCCN(CC(=O)Nc4cc(F)ccc4C)C3)OC[C@@H]2CC(C)C)cc1.

What is the InChIKey of N-(5-fluoro-2-methylphenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide?

The InChIKey is ARAPDEHFNFNXQM-RBJSKKJNSA-N. The full InChI is InChI=1S/C28H38FN3O4S/c1-20(2)14-24-17-36-28(19-32(24)37(34,35)25-10-6-21(3)7-11-25)12-5-13-31(18-28)16-27(33)30-26-15-23(29)9-8-22(26)4/h6-11,15,20,24H,5,12-14,16-19H2,1-4H3,(H,30,33)/t24-,28+/m0/s1.

What are the key properties of N-(5-fluoro-2-methylphenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide?

N-(5-fluoro-2-methylphenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide has a molecular weight of 531.69 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-fluoro-2-methylphenyl)-2-[(3S,6R)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide is sourced from PubChem (CID 124941949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).