N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C21H25N3O4S2 — CID 71796503

About N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 71796503) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

• Compound Name: N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• PubChem CID: 71796503
• Molecular Formula: C21H25N3O4S2
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.13
• IUPAC Name: N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• SMILES: O=C1CCc2cc(S(=O)(=O)NCC(c3ccsc3)N3CCOCC3)cc3c2N1CC3
• InChI: InChI=1S/C21H25N3O4S2/c25-20-2-1-15-11-18(12-16-3-5-24(20)21(15)16)30(26,27)22-13-19(17-4-10-29-14-17)23-6-8-28-9-7-23/h4,10-12,14,19,22H,1-3,5-9,13H2
• InChIKey: XNVDRPMUXDGSED-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The IUPAC name of N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 71796503) is N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

What is the SMILES notation for N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The canonical SMILES for N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is O=C1CCc2cc(S(=O)(=O)NCC(c3ccsc3)N3CCOCC3)cc3c2N1CC3.

What is the InChIKey of N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The InChIKey is XNVDRPMUXDGSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c25-20-2-1-15-11-18(12-16-3-5-24(20)21(15)16)30(26,27)22-13-19(17-4-10-29-14-17)23-6-8-28-9-7-23/h4,10-12,14,19,22H,1-3,5-9,13H2.

What are the key properties of N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 447.58 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 71796503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).