N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]furan-2-carboxamide

C22H21N3O5S — CID 3698697

About N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]furan-2-carboxamide

N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]furan-2-carboxamide (PubChem CID 3698697) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]furan-2-carboxamide
• PubChem CID: 3698697
• Molecular Formula: C22H21N3O5S
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.12
• IUPAC Name: N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]furan-2-carboxamide
• SMILES: O=C(Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1)c1ccco1
• InChI: InChI=1S/C22H21N3O5S/c26-21-5-1-3-19-16-11-15(13-25(19)21)12-24(14-16)31(28,29)18-8-6-17(7-9-18)23-22(27)20-4-2-10-30-20/h1-10,15-16H,11-14H2,(H,23,27)
• InChIKey: VUEIUPWPQQSBPY-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 101.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]furan-2-carboxamide?

The IUPAC name of N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]furan-2-carboxamide (CID 3698697) is N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]furan-2-carboxamide?

The canonical SMILES for N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]furan-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1)c1ccco1.

What is the InChIKey of N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]furan-2-carboxamide?

The InChIKey is VUEIUPWPQQSBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c26-21-5-1-3-19-16-11-15(13-25(19)21)12-24(14-16)31(28,29)18-8-6-17(7-9-18)23-22(27)20-4-2-10-30-20/h1-10,15-16H,11-14H2,(H,23,27).

What are the key properties of N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]furan-2-carboxamide?

N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]furan-2-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 3698697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).