4-[2-[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide

C21H15F6NO3S — CID 23451406

IUPAC4-[2-[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
SMILESCOc1c(C(F)(F)F)cc(-c2ccccc2-c2ccc(S(N)(=O)=O)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H15F6NO3S/c1-31-19-17(20(22,23)24)10-13(11-18(19)21(25,26)27)16-5-3-2-4-15(16)12-6-8-14(9-7-12)32(28,29)30/h2-11H,1H3,(H2,28,29,30)
InChIKeyPZBQGUDMJJWRFR-UHFFFAOYSA-N
MW475.41 g/mol
LogP5.71
Rot. Bonds4

About 4-[2-[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide

4-[2-[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide (PubChem CID 23451406) has the molecular formula C21H15F6NO3S and a molecular weight of 475.41 g/mol. Its IUPAC name is 4-[2-[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
PubChem CID23451406
Molecular FormulaC21H15F6NO3S
Molecular Weight475.41 g/mol
Exact Mass475.07
IUPAC Name4-[2-[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
SMILESCOc1c(C(F)(F)F)cc(-c2ccccc2-c2ccc(S(N)(=O)=O)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H15F6NO3S/c1-31-19-17(20(22,23)24)10-13(11-18(19)21(25,26)27)16-5-3-2-4-15(16)12-6-8-14(9-7-12)32(28,29)30/h2-11H,1H3,(H2,28,29,30)
InChIKeyPZBQGUDMJJWRFR-UHFFFAOYSA-N
XLogP5.71
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.41
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide (CID 23451406) is 4-[2-[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide is COc1c(C(F)(F)F)cc(-c2ccccc2-c2ccc(S(N)(=O)=O)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
The InChIKey is PZBQGUDMJJWRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6NO3S/c1-31-19-17(20(22,23)24)10-13(11-18(19)21(25,26)27)16-5-3-2-4-15(16)12-6-8-14(9-7-12)32(28,29)30/h2-11H,1H3,(H2,28,29,30).
What are the key properties of 4-[2-[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide?
4-[2-[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide has a molecular weight of 475.41 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-methoxy-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 23451406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).