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

C20H20N4O3S2 — CID 86266433

IUPAC11-oxo-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)NCCn3ccc(-c4ccsc4)n3)cc3c2N1CC3
InChIInChI=1S/C20H20N4O3S2/c25-19-2-1-14-11-17(12-15-3-8-24(19)20(14)15)29(26,27)21-6-9-23-7-4-18(22-23)16-5-10-28-13-16/h4-5,7,10-13,21H,1-3,6,8-9H2
InChIKeyHXUKRDKCJJBZJX-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.43
Rot. Bonds6

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

11-oxo-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 86266433) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 11-oxo-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound Name11-oxo-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID86266433
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name11-oxo-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)NCCn3ccc(-c4ccsc4)n3)cc3c2N1CC3
InChIInChI=1S/C20H20N4O3S2/c25-19-2-1-14-11-17(12-15-3-8-24(19)20(14)15)29(26,27)21-6-9-23-7-4-18(22-23)16-5-10-28-13-16/h4-5,7,10-13,21H,1-3,6,8-9H2
InChIKeyHXUKRDKCJJBZJX-UHFFFAOYSA-N
XLogP2.43
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-oxo-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of 11-oxo-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 86266433) is 11-oxo-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for 11-oxo-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for 11-oxo-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is O=C1CCc2cc(S(=O)(=O)NCCn3ccc(-c4ccsc4)n3)cc3c2N1CC3.
What is the InChIKey of 11-oxo-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is HXUKRDKCJJBZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c25-19-2-1-14-11-17(12-15-3-8-24(19)20(14)15)29(26,27)21-6-9-23-7-4-18(22-23)16-5-10-28-13-16/h4-5,7,10-13,21H,1-3,6,8-9H2.
What are the key properties of 11-oxo-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
11-oxo-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 428.54 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxo-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 86266433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).