N-(6-propan-2-yl-2-pyridinyl)-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide

C21H19F3N2O3S — CID 11697814

IUPACN-(6-propan-2-yl-2-pyridinyl)-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESCC(C)c1cccc(NS(=O)(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C21H19F3N2O3S/c1-14(2)19-7-4-8-20(25-19)26-30(27,28)18-6-3-5-17(13-18)29-16-11-9-15(10-12-16)21(22,23)24/h3-14H,1-2H3,(H,25,26)
InChIKeyOGFUMTLLJKVJRU-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.82
Rot. Bonds6

About N-(6-propan-2-yl-2-pyridinyl)-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide

N-(6-propan-2-yl-2-pyridinyl)-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide (PubChem CID 11697814) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is N-(6-propan-2-yl-2-pyridinyl)-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-(6-propan-2-yl-2-pyridinyl)-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
PubChem CID11697814
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC NameN-(6-propan-2-yl-2-pyridinyl)-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESCC(C)c1cccc(NS(=O)(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C21H19F3N2O3S/c1-14(2)19-7-4-8-20(25-19)26-30(27,28)18-6-3-5-17(13-18)29-16-11-9-15(10-12-16)21(22,23)24/h3-14H,1-2H3,(H,25,26)
InChIKeyOGFUMTLLJKVJRU-UHFFFAOYSA-N
XLogP5.82
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-propan-2-yl-2-pyridinyl)-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The IUPAC name of N-(6-propan-2-yl-2-pyridinyl)-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide (CID 11697814) is N-(6-propan-2-yl-2-pyridinyl)-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide.
What is the SMILES notation for N-(6-propan-2-yl-2-pyridinyl)-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The canonical SMILES for N-(6-propan-2-yl-2-pyridinyl)-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide is CC(C)c1cccc(NS(=O)(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3)c2)n1.
What is the InChIKey of N-(6-propan-2-yl-2-pyridinyl)-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The InChIKey is OGFUMTLLJKVJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c1-14(2)19-7-4-8-20(25-19)26-30(27,28)18-6-3-5-17(13-18)29-16-11-9-15(10-12-16)21(22,23)24/h3-14H,1-2H3,(H,25,26).
What are the key properties of N-(6-propan-2-yl-2-pyridinyl)-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide?
N-(6-propan-2-yl-2-pyridinyl)-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide has a molecular weight of 436.46 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-propan-2-yl-2-pyridinyl)-3-[4-(trifluoromethyl)phenoxy]benzenesulfonamide is sourced from PubChem (CID 11697814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).