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

C22H21N3O4S2 — CID 4093570

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

N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]thiophene-2-carboxamide (PubChem CID 4093570) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 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]thiophene-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]thiophene-2-carboxamide
• PubChem CID: 4093570
• Molecular Formula: C22H21N3O4S2
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.10
• IUPAC Name: N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]thiophene-2-carboxamide
• SMILES: O=C(Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1)c1cccs1
• InChI: InChI=1S/C22H21N3O4S2/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: MERGUUGJTXYXHE-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 88.48 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	455.56
LogP ≤ 5	2.97
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]thiophene-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]thiophene-2-carboxamide (CID 4093570) is N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]thiophene-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]thiophene-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]thiophene-2-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1)c1cccs1.

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]thiophene-2-carboxamide?

The InChIKey is MERGUUGJTXYXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/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]thiophene-2-carboxamide?

N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]thiophene-2-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 2.97, 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]thiophene-2-carboxamide is sourced from PubChem (CID 4093570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).