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

C21H20N2O5S2 — CID 124760151

IUPACN-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)NC[C@](O)(c3ccoc3)c3cccs3)cc3c2N1CC3
InChIInChI=1S/C21H20N2O5S2/c24-19-4-3-14-10-17(11-15-5-7-23(19)20(14)15)30(26,27)22-13-21(25,16-6-8-28-12-16)18-2-1-9-29-18/h1-2,6,8-12,22,25H,3-5,7,13H2/t21-/m0/s1
InChIKeyJLQDNEHDUIIOPT-NRFANRHFSA-N
MW444.53 g/mol
LogP2.39
Rot. Bonds6

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

N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 124760151) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID124760151
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC NameN-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)NC[C@](O)(c3ccoc3)c3cccs3)cc3c2N1CC3
InChIInChI=1S/C21H20N2O5S2/c24-19-4-3-14-10-17(11-15-5-7-23(19)20(14)15)30(26,27)22-13-21(25,16-6-8-28-12-16)18-2-1-9-29-18/h1-2,6,8-12,22,25H,3-5,7,13H2/t21-/m0/s1
InChIKeyJLQDNEHDUIIOPT-NRFANRHFSA-N
XLogP2.39
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 124760151) is N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-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-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is O=C1CCc2cc(S(=O)(=O)NC[C@](O)(c3ccoc3)c3cccs3)cc3c2N1CC3.
What is the InChIKey of N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is JLQDNEHDUIIOPT-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c24-19-4-3-14-10-17(11-15-5-7-23(19)20(14)15)30(26,27)22-13-21(25,16-6-8-28-12-16)18-2-1-9-29-18/h1-2,6,8-12,22,25H,3-5,7,13H2/t21-/m0/s1.
What are the key properties of N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 444.53 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 124760151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).