N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C21H20N2O4S2 — CID 100726165

IUPACN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)NC[C@H](O)c3csc4ccccc34)cc3c2N1CC3
InChIInChI=1S/C21H20N2O4S2/c24-18(17-12-28-19-4-2-1-3-16(17)19)11-22-29(26,27)15-9-13-5-6-20(25)23-8-7-14(10-15)21(13)23/h1-4,9-10,12,18,22,24H,5-8,11H2/t18-/m0/s1
InChIKeyLHLXLUMZGSFYKR-SFHVURJKSA-N
MW428.54 g/mol
LogP2.75
Rot. Bonds5

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

N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 100726165) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID100726165
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC NameN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)NC[C@H](O)c3csc4ccccc34)cc3c2N1CC3
InChIInChI=1S/C21H20N2O4S2/c24-18(17-12-28-19-4-2-1-3-16(17)19)11-22-29(26,27)15-9-13-5-6-20(25)23-8-7-14(10-15)21(13)23/h1-4,9-10,12,18,22,24H,5-8,11H2/t18-/m0/s1
InChIKeyLHLXLUMZGSFYKR-SFHVURJKSA-N
XLogP2.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 100726165) is N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-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-(1-benzothiophen-3-yl)-2-hydroxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-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@H](O)c3csc4ccccc34)cc3c2N1CC3.
What is the InChIKey of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is LHLXLUMZGSFYKR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c24-18(17-12-28-19-4-2-1-3-16(17)19)11-22-29(26,27)15-9-13-5-6-20(25)23-8-7-14(10-15)21(13)23/h1-4,9-10,12,18,22,24H,5-8,11H2/t18-/m0/s1.
What are the key properties of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-11-oxo-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 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 100726165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).