10-[4-(1,1-difluoroethyl)phenyl]-3λ6-thia-2-azabicyclo[4.4.1]undeca-1(10),6(11)-diene 3,3-dioxide

C17H19F2NO2S — CID 123660805

IUPAC10-[4-(1,1-difluoroethyl)phenyl]-3λ6-thia-2-azabicyclo[4.4.1]undeca-1(10),6(11)-diene 3,3-dioxide
SMILESCC(F)(F)c1ccc(C2=C3C=C(CCC2)CCS(=O)(=O)N3)cc1
InChIInChI=1S/C17H19F2NO2S/c1-17(18,19)14-7-5-13(6-8-14)15-4-2-3-12-9-10-23(21,22)20-16(15)11-12/h5-8,11,20H,2-4,9-10H2,1H3
InChIKeyCZWDHBBPUNETCL-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.94
Rot. Bonds2

About 10-[4-(1,1-difluoroethyl)phenyl]-3λ6-thia-2-azabicyclo[4.4.1]undeca-1(10),6(11)-diene 3,3-dioxide

10-[4-(1,1-difluoroethyl)phenyl]-3λ6-thia-2-azabicyclo[4.4.1]undeca-1(10),6(11)-diene 3,3-dioxide (PubChem CID 123660805) has the molecular formula C17H19F2NO2S and a molecular weight of 339.41 g/mol. Its IUPAC name is 10-[4-(1,1-difluoroethyl)phenyl]-3λ6-thia-2-azabicyclo[4.4.1]undeca-1(10),6(11)-diene 3,3-dioxide.

Molecular Properties

Compound Name10-[4-(1,1-difluoroethyl)phenyl]-3λ6-thia-2-azabicyclo[4.4.1]undeca-1(10),6(11)-diene 3,3-dioxide
PubChem CID123660805
Molecular FormulaC17H19F2NO2S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name10-[4-(1,1-difluoroethyl)phenyl]-3λ6-thia-2-azabicyclo[4.4.1]undeca-1(10),6(11)-diene 3,3-dioxide
SMILESCC(F)(F)c1ccc(C2=C3C=C(CCC2)CCS(=O)(=O)N3)cc1
InChIInChI=1S/C17H19F2NO2S/c1-17(18,19)14-7-5-13(6-8-14)15-4-2-3-12-9-10-23(21,22)20-16(15)11-12/h5-8,11,20H,2-4,9-10H2,1H3
InChIKeyCZWDHBBPUNETCL-UHFFFAOYSA-N
XLogP3.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(1,1-difluoroethyl)phenyl]-3λ6-thia-2-azabicyclo[4.4.1]undeca-1(10),6(11)-diene 3,3-dioxide?
The IUPAC name of 10-[4-(1,1-difluoroethyl)phenyl]-3λ6-thia-2-azabicyclo[4.4.1]undeca-1(10),6(11)-diene 3,3-dioxide (CID 123660805) is 10-[4-(1,1-difluoroethyl)phenyl]-3λ6-thia-2-azabicyclo[4.4.1]undeca-1(10),6(11)-diene 3,3-dioxide.
What is the SMILES notation for 10-[4-(1,1-difluoroethyl)phenyl]-3λ6-thia-2-azabicyclo[4.4.1]undeca-1(10),6(11)-diene 3,3-dioxide?
The canonical SMILES for 10-[4-(1,1-difluoroethyl)phenyl]-3λ6-thia-2-azabicyclo[4.4.1]undeca-1(10),6(11)-diene 3,3-dioxide is CC(F)(F)c1ccc(C2=C3C=C(CCC2)CCS(=O)(=O)N3)cc1.
What is the InChIKey of 10-[4-(1,1-difluoroethyl)phenyl]-3λ6-thia-2-azabicyclo[4.4.1]undeca-1(10),6(11)-diene 3,3-dioxide?
The InChIKey is CZWDHBBPUNETCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO2S/c1-17(18,19)14-7-5-13(6-8-14)15-4-2-3-12-9-10-23(21,22)20-16(15)11-12/h5-8,11,20H,2-4,9-10H2,1H3.
What are the key properties of 10-[4-(1,1-difluoroethyl)phenyl]-3λ6-thia-2-azabicyclo[4.4.1]undeca-1(10),6(11)-diene 3,3-dioxide?
10-[4-(1,1-difluoroethyl)phenyl]-3λ6-thia-2-azabicyclo[4.4.1]undeca-1(10),6(11)-diene 3,3-dioxide has a molecular weight of 339.41 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(1,1-difluoroethyl)phenyl]-3λ6-thia-2-azabicyclo[4.4.1]undeca-1(10),6(11)-diene 3,3-dioxide is sourced from PubChem (CID 123660805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).