N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

C25H32N4O5S — CID 89235912

About N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide (PubChem CID 89235912) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• PubChem CID: 89235912
• Molecular Formula: C25H32N4O5S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.21
• IUPAC Name: N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• SMILES: C=CC(=O)NC1CCCCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4)o3)cc2)C1
• InChI: InChI=1S/C25H32N4O5S/c1-2-24(30)26-20-7-3-4-16-29(17-20)35(32,33)22-11-8-19(9-12-22)27-25(31)23-13-10-21(34-23)18-28-14-5-6-15-28/h2,8-13,20H,1,3-7,14-18H2,(H,26,30)(H,27,31)
• InChIKey: SXKMIVXYLBYTQF-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 111.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?

The IUPAC name of N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide (CID 89235912) is N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide.

What is the SMILES notation for N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?

The canonical SMILES for N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide is C=CC(=O)NC1CCCCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4)o3)cc2)C1.

What is the InChIKey of N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?

The InChIKey is SXKMIVXYLBYTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-2-24(30)26-20-7-3-4-16-29(17-20)35(32,33)22-11-8-19(9-12-22)27-25(31)23-13-10-21(34-23)18-28-14-5-6-15-28/h2,8-13,20H,1,3-7,14-18H2,(H,26,30)(H,27,31).

What are the key properties of N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?

N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 89235912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).