N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-sulfinamide

C21H21F3N4O4S — CID 155585482

IUPACN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-sulfinamide
SMILESCC1(C)OCC(CNS(=O)c2ccc(Nc3ncc(-c4ccc(C(F)(F)F)cc4)o3)cn2)O1
InChIInChI=1S/C21H21F3N4O4S/c1-20(2)30-12-16(32-20)10-27-33(29)18-8-7-15(9-25-18)28-19-26-11-17(31-19)13-3-5-14(6-4-13)21(22,23)24/h3-9,11,16,27H,10,12H2,1-2H3,(H,26,28)
InChIKeyZSDNEHDGMWSENS-UHFFFAOYSA-N
MW482.48 g/mol
LogP4.26
Rot. Bonds7

About N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-sulfinamide

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-sulfinamide (PubChem CID 155585482) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-sulfinamide.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-sulfinamide
PubChem CID155585482
Molecular FormulaC21H21F3N4O4S
Molecular Weight482.48 g/mol
Exact Mass482.12
IUPAC NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-sulfinamide
SMILESCC1(C)OCC(CNS(=O)c2ccc(Nc3ncc(-c4ccc(C(F)(F)F)cc4)o3)cn2)O1
InChIInChI=1S/C21H21F3N4O4S/c1-20(2)30-12-16(32-20)10-27-33(29)18-8-7-15(9-25-18)28-19-26-11-17(31-19)13-3-5-14(6-4-13)21(22,23)24/h3-9,11,16,27H,10,12H2,1-2H3,(H,26,28)
InChIKeyZSDNEHDGMWSENS-UHFFFAOYSA-N
XLogP4.26
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-sulfinamide?
The IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-sulfinamide (CID 155585482) is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-sulfinamide.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-sulfinamide?
The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-sulfinamide is CC1(C)OCC(CNS(=O)c2ccc(Nc3ncc(-c4ccc(C(F)(F)F)cc4)o3)cn2)O1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-sulfinamide?
The InChIKey is ZSDNEHDGMWSENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4S/c1-20(2)30-12-16(32-20)10-27-33(29)18-8-7-15(9-25-18)28-19-26-11-17(31-19)13-3-5-14(6-4-13)21(22,23)24/h3-9,11,16,27H,10,12H2,1-2H3,(H,26,28).
What are the key properties of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-sulfinamide?
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-sulfinamide has a molecular weight of 482.48 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-sulfinamide is sourced from PubChem (CID 155585482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).