N-[2-(4-tert-butylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide

C30H39N3O4S — CID 89238737

About N-[2-(4-tert-butylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide

N-[2-(4-tert-butylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide (PubChem CID 89238737) has the molecular formula C30H39N3O4S and a molecular weight of 537.73 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(4-tert-butylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide
• PubChem CID: 89238737
• Molecular Formula: C30H39N3O4S
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.27
• IUPAC Name: N-[2-(4-tert-butylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide
• SMILES: C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C(C)(C)C)cc3)cc2)C2(CCC2)C1
• InChI: InChI=1S/C30H39N3O4S/c1-5-27(34)32-25-16-20-33(30(21-25)17-6-18-30)38(36,37)26-13-9-23(10-14-26)28(35)31-19-15-22-7-11-24(12-8-22)29(2,3)4/h5,7-14,25H,1,6,15-21H2,2-4H3,(H,31,35)(H,32,34)
• InChIKey: OUPAUFNHANGLIW-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide?

The IUPAC name of N-[2-(4-tert-butylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide (CID 89238737) is N-[2-(4-tert-butylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide.

What is the SMILES notation for N-[2-(4-tert-butylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide?

The canonical SMILES for N-[2-(4-tert-butylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(C(C)(C)C)cc3)cc2)C2(CCC2)C1.

What is the InChIKey of N-[2-(4-tert-butylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide?

The InChIKey is OUPAUFNHANGLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4S/c1-5-27(34)32-25-16-20-33(30(21-25)17-6-18-30)38(36,37)26-13-9-23(10-14-26)28(35)31-19-15-22-7-11-24(12-8-22)29(2,3)4/h5,7-14,25H,1,6,15-21H2,2-4H3,(H,31,35)(H,32,34).

What are the key properties of N-[2-(4-tert-butylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide?

N-[2-(4-tert-butylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide has a molecular weight of 537.73 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-tert-butylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide is sourced from PubChem (CID 89238737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).