N-[2-(3-fluorophenyl)-2-methoxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C20H21FN2O4S — CID 90623126

IUPACN-[2-(3-fluorophenyl)-2-methoxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCOC(CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)c1cccc(F)c1
InChIInChI=1S/C20H21FN2O4S/c1-27-18(13-3-2-4-16(21)9-13)12-22-28(25,26)17-10-14-5-6-19(24)23-8-7-15(11-17)20(14)23/h2-4,9-11,18,22H,5-8,12H2,1H3
InChIKeyJGYQPVGQCPXYNL-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.33
Rot. Bonds6

About N-[2-(3-fluorophenyl)-2-methoxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-[2-(3-fluorophenyl)-2-methoxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 90623126) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)-2-methoxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)-2-methoxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID90623126
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC NameN-[2-(3-fluorophenyl)-2-methoxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCOC(CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)c1cccc(F)c1
InChIInChI=1S/C20H21FN2O4S/c1-27-18(13-3-2-4-16(21)9-13)12-22-28(25,26)17-10-14-5-6-19(24)23-8-7-15(11-17)20(14)23/h2-4,9-11,18,22H,5-8,12H2,1H3
InChIKeyJGYQPVGQCPXYNL-UHFFFAOYSA-N
XLogP2.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)-2-methoxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-[2-(3-fluorophenyl)-2-methoxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 90623126) is N-[2-(3-fluorophenyl)-2-methoxyethyl]-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-(3-fluorophenyl)-2-methoxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-[2-(3-fluorophenyl)-2-methoxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is COC(CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)c1cccc(F)c1.
What is the InChIKey of N-[2-(3-fluorophenyl)-2-methoxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is JGYQPVGQCPXYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-27-18(13-3-2-4-16(21)9-13)12-22-28(25,26)17-10-14-5-6-19(24)23-8-7-15(11-17)20(14)23/h2-4,9-11,18,22H,5-8,12H2,1H3.
What are the key properties of N-[2-(3-fluorophenyl)-2-methoxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-[2-(3-fluorophenyl)-2-methoxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 404.46 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)-2-methoxyethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 90623126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).