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

C29H37N3O4S — CID 89236636

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

N-[(4-tert-butylphenyl)methyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide (PubChem CID 89236636) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: N-[(4-tert-butylphenyl)methyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide
• PubChem CID: 89236636
• Molecular Formula: C29H37N3O4S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.25
• IUPAC Name: N-[(4-tert-butylphenyl)methyl]-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)NCc3ccc(C(C)(C)C)cc3)cc2)C2(CCC2)C1
• InChI: InChI=1S/C29H37N3O4S/c1-5-26(33)31-24-15-18-32(29(19-24)16-6-17-29)37(35,36)25-13-9-22(10-14-25)27(34)30-20-21-7-11-23(12-8-21)28(2,3)4/h5,7-14,24H,1,6,15-20H2,2-4H3,(H,30,34)(H,31,33)
• InChIKey: RFOGRCLUMPVNEH-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	4.29
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-[(4-tert-butylphenyl)methyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide?

The IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide (CID 89236636) is N-[(4-tert-butylphenyl)methyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide.

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

The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-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)NCc3ccc(C(C)(C)C)cc3)cc2)C2(CCC2)C1.

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

The InChIKey is RFOGRCLUMPVNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-5-26(33)31-24-15-18-32(29(19-24)16-6-17-29)37(35,36)25-13-9-22(10-14-25)27(34)30-20-21-7-11-23(12-8-21)28(2,3)4/h5,7-14,24H,1,6,15-20H2,2-4H3,(H,30,34)(H,31,33).

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

N-[(4-tert-butylphenyl)methyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide has a molecular weight of 523.70 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-tert-butylphenyl)methyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide is sourced from PubChem (CID 89236636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).