N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-(trifluoromethoxy)benzenesulfonamide

C21H16F3N3O4S — CID 71655014

IUPACN-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)n1
InChIInChI=1S/C21H16F3N3O4S/c1-13-10-14(2)26-20(19(13)12-25)30-17-5-3-4-15(11-17)27-32(28,29)18-8-6-16(7-9-18)31-21(22,23)24/h3-11,27H,1-2H3
InChIKeyDDNRYFFBIQGXMD-UHFFFAOYSA-N
MW463.44 g/mol
LogP5.06
Rot. Bonds6

About N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 71655014) has the molecular formula C21H16F3N3O4S and a molecular weight of 463.44 g/mol. Its IUPAC name is N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID71655014
Molecular FormulaC21H16F3N3O4S
Molecular Weight463.44 g/mol
Exact Mass463.08
IUPAC NameN-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)n1
InChIInChI=1S/C21H16F3N3O4S/c1-13-10-14(2)26-20(19(13)12-25)30-17-5-3-4-15(11-17)27-32(28,29)18-8-6-16(7-9-18)31-21(22,23)24/h3-11,27H,1-2H3
InChIKeyDDNRYFFBIQGXMD-UHFFFAOYSA-N
XLogP5.06
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 71655014) is N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-(trifluoromethoxy)benzenesulfonamide is Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)n1.
What is the InChIKey of N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is DDNRYFFBIQGXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O4S/c1-13-10-14(2)26-20(19(13)12-25)30-17-5-3-4-15(11-17)27-32(28,29)18-8-6-16(7-9-18)31-21(22,23)24/h3-11,27H,1-2H3.
What are the key properties of N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 463.44 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 71655014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).