N-[2-chloro-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]phenyl]-3-phenylpropanamide

C26H30ClN3O4S — CID 89238533

About N-[2-chloro-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]phenyl]-3-phenylpropanamide

N-[2-chloro-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]phenyl]-3-phenylpropanamide (PubChem CID 89238533) has the molecular formula C26H30ClN3O4S and a molecular weight of 516.06 g/mol. Its IUPAC name is N-[2-chloro-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]phenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]phenyl]-3-phenylpropanamide
• PubChem CID: 89238533
• Molecular Formula: C26H30ClN3O4S
• Molecular Weight: 516.06 g/mol
• Exact Mass: 515.16
• IUPAC Name: N-[2-chloro-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]phenyl]-3-phenylpropanamide
• SMILES: C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)c(Cl)c2)C2(CCC2)C1
• InChI: InChI=1S/C26H30ClN3O4S/c1-2-24(31)28-20-13-16-30(26(18-20)14-6-15-26)35(33,34)21-10-11-23(22(27)17-21)29-25(32)12-9-19-7-4-3-5-8-19/h2-5,7-8,10-11,17,20H,1,6,9,12-16,18H2,(H,28,31)(H,29,32)
• InChIKey: UJHBUHWQGMWQMJ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.06
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-[2-chloro-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]phenyl]-3-phenylpropanamide?

The IUPAC name of N-[2-chloro-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]phenyl]-3-phenylpropanamide (CID 89238533) is N-[2-chloro-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]phenyl]-3-phenylpropanamide.

What is the SMILES notation for N-[2-chloro-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]phenyl]-3-phenylpropanamide?

The canonical SMILES for N-[2-chloro-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]phenyl]-3-phenylpropanamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)c(Cl)c2)C2(CCC2)C1.

What is the InChIKey of N-[2-chloro-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]phenyl]-3-phenylpropanamide?

The InChIKey is UJHBUHWQGMWQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O4S/c1-2-24(31)28-20-13-16-30(26(18-20)14-6-15-26)35(33,34)21-10-11-23(22(27)17-21)29-25(32)12-9-19-7-4-3-5-8-19/h2-5,7-8,10-11,17,20H,1,6,9,12-16,18H2,(H,28,31)(H,29,32).

What are the key properties of N-[2-chloro-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]phenyl]-3-phenylpropanamide?

N-[2-chloro-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]phenyl]-3-phenylpropanamide has a molecular weight of 516.06 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 89238533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).