4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate

C22H16F3N2O4S- — CID 59165941

IUPAC4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate
SMILESO=C(Nc1cccc(-c2ccc(S(=O)[O-])cc2)n1)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H17F3N2O4S/c23-22(24,25)31-16-8-6-15(7-9-16)21(12-13-21)20(28)27-19-3-1-2-18(26-19)14-4-10-17(11-5-14)32(29)30/h1-11H,12-13H2,(H,29,30)(H,26,27,28)/p-1
InChIKeyPJMPGLOFRROKJS-UHFFFAOYSA-M
MW461.44 g/mol
LogP4.56
Rot. Bonds6

About 4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate

4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate (PubChem CID 59165941) has the molecular formula C22H16F3N2O4S- and a molecular weight of 461.44 g/mol. Its IUPAC name is 4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate.

Molecular Properties

Compound Name4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate
PubChem CID59165941
Molecular FormulaC22H16F3N2O4S-
Molecular Weight461.44 g/mol
Exact Mass461.08
IUPAC Name4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate
SMILESO=C(Nc1cccc(-c2ccc(S(=O)[O-])cc2)n1)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C22H17F3N2O4S/c23-22(24,25)31-16-8-6-15(7-9-16)21(12-13-21)20(28)27-19-3-1-2-18(26-19)14-4-10-17(11-5-14)32(29)30/h1-11H,12-13H2,(H,29,30)(H,26,27,28)/p-1
InChIKeyPJMPGLOFRROKJS-UHFFFAOYSA-M
XLogP4.56
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate?
The IUPAC name of 4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate (CID 59165941) is 4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate.
What is the SMILES notation for 4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate?
The canonical SMILES for 4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate is O=C(Nc1cccc(-c2ccc(S(=O)[O-])cc2)n1)C1(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate?
The InChIKey is PJMPGLOFRROKJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17F3N2O4S/c23-22(24,25)31-16-8-6-15(7-9-16)21(12-13-21)20(28)27-19-3-1-2-18(26-19)14-4-10-17(11-5-14)32(29)30/h1-11H,12-13H2,(H,29,30)(H,26,27,28)/p-1.
What are the key properties of 4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate?
4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate has a molecular weight of 461.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate is sourced from PubChem (CID 59165941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).