N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C22H11F12NO3S — CID 2741298

IUPACN-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H11F12NO3S/c23-19(24,25)11-5-12(20(26,27)28)8-17(7-11)38-16-3-1-15(2-4-16)35-39(36,37)18-9-13(21(29,30)31)6-14(10-18)22(32,33)34/h1-10,35H
InChIKeyVNESZGJNIAHBGB-UHFFFAOYSA-N
MW597.38 g/mol
LogP8.35
Rot. Bonds5

About N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 2741298) has the molecular formula C22H11F12NO3S and a molecular weight of 597.38 g/mol. Its IUPAC name is N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID2741298
Molecular FormulaC22H11F12NO3S
Molecular Weight597.38 g/mol
Exact Mass597.03
IUPAC NameN-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H11F12NO3S/c23-19(24,25)11-5-12(20(26,27)28)8-17(7-11)38-16-3-1-15(2-4-16)35-39(36,37)18-9-13(21(29,30)31)6-14(10-18)22(32,33)34/h1-10,35H
InChIKeyVNESZGJNIAHBGB-UHFFFAOYSA-N
XLogP8.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.38
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 2741298) is N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is VNESZGJNIAHBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F12NO3S/c23-19(24,25)11-5-12(20(26,27)28)8-17(7-11)38-16-3-1-15(2-4-16)35-39(36,37)18-9-13(21(29,30)31)6-14(10-18)22(32,33)34/h1-10,35H.
What are the key properties of N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 597.38 g/mol, XLogP of 8.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2741298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).