N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C23H25FN2O4S — CID 121126864

IUPACN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)NCC3(c4ccc(F)cc4)CCOCC3)cc3c2N1CC3
InChIInChI=1S/C23H25FN2O4S/c24-19-4-2-18(3-5-19)23(8-11-30-12-9-23)15-25-31(28,29)20-13-16-1-6-21(27)26-10-7-17(14-20)22(16)26/h2-5,13-14,25H,1,6-12,15H2
InChIKeyCIQIDQRIVCKXRR-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.69
Rot. Bonds5

About N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 121126864) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID121126864
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)NCC3(c4ccc(F)cc4)CCOCC3)cc3c2N1CC3
InChIInChI=1S/C23H25FN2O4S/c24-19-4-2-18(3-5-19)23(8-11-30-12-9-23)15-25-31(28,29)20-13-16-1-6-21(27)26-10-7-17(14-20)22(16)26/h2-5,13-14,25H,1,6-12,15H2
InChIKeyCIQIDQRIVCKXRR-UHFFFAOYSA-N
XLogP2.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 121126864) is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is O=C1CCc2cc(S(=O)(=O)NCC3(c4ccc(F)cc4)CCOCC3)cc3c2N1CC3.
What is the InChIKey of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is CIQIDQRIVCKXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c24-19-4-2-18(3-5-19)23(8-11-30-12-9-23)15-25-31(28,29)20-13-16-1-6-21(27)26-10-7-17(14-20)22(16)26/h2-5,13-14,25H,1,6-12,15H2.
What are the key properties of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-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 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 121126864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).