N-[4-(2-ethyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C21H16F6N2O2S — CID 72547531

IUPACN-[4-(2-ethyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C21H16F6N2O2S/c1-2-17-9-14(7-8-28-17)13-3-5-18(6-4-13)29-32(30,31)19-11-15(20(22,23)24)10-16(12-19)21(25,26)27/h3-12,29H,2H2,1H3
InChIKeyWAKFEUQVWCWZCS-UHFFFAOYSA-N
MW474.43 g/mol
LogP6.15
Rot. Bonds5

About N-[4-(2-ethyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[4-(2-ethyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 72547531) has the molecular formula C21H16F6N2O2S and a molecular weight of 474.43 g/mol. Its IUPAC name is N-[4-(2-ethyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-ethyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID72547531
Molecular FormulaC21H16F6N2O2S
Molecular Weight474.43 g/mol
Exact Mass474.08
IUPAC NameN-[4-(2-ethyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C21H16F6N2O2S/c1-2-17-9-14(7-8-28-17)13-3-5-18(6-4-13)29-32(30,31)19-11-15(20(22,23)24)10-16(12-19)21(25,26)27/h3-12,29H,2H2,1H3
InChIKeyWAKFEUQVWCWZCS-UHFFFAOYSA-N
XLogP6.15
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-ethyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(2-ethyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 72547531) is N-[4-(2-ethyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(2-ethyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(2-ethyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is CCc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of N-[4-(2-ethyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is WAKFEUQVWCWZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O2S/c1-2-17-9-14(7-8-28-17)13-3-5-18(6-4-13)29-32(30,31)19-11-15(20(22,23)24)10-16(12-19)21(25,26)27/h3-12,29H,2H2,1H3.
What are the key properties of N-[4-(2-ethyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[4-(2-ethyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 474.43 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-ethyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 72547531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).