N-[3-[6-amino-3,5-dicyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]methanesulfonamide

C21H14F3N5O2S — CID 71766607

IUPACN-[3-[6-amino-3,5-dicyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2nc(N)c(C#N)c(-c3ccc(C(F)(F)F)cc3)c2C#N)c1
InChIInChI=1S/C21H14F3N5O2S/c1-32(30,31)29-15-4-2-3-13(9-15)19-16(10-25)18(17(11-26)20(27)28-19)12-5-7-14(8-6-12)21(22,23)24/h2-9,29H,1H3,(H2,27,28)
InChIKeyKATWCFQGDHTUTI-UHFFFAOYSA-N
MW457.44 g/mol
LogP4.13
Rot. Bonds4

About N-[3-[6-amino-3,5-dicyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]methanesulfonamide

N-[3-[6-amino-3,5-dicyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]methanesulfonamide (PubChem CID 71766607) has the molecular formula C21H14F3N5O2S and a molecular weight of 457.44 g/mol. Its IUPAC name is N-[3-[6-amino-3,5-dicyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-amino-3,5-dicyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]methanesulfonamide
PubChem CID71766607
Molecular FormulaC21H14F3N5O2S
Molecular Weight457.44 g/mol
Exact Mass457.08
IUPAC NameN-[3-[6-amino-3,5-dicyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2nc(N)c(C#N)c(-c3ccc(C(F)(F)F)cc3)c2C#N)c1
InChIInChI=1S/C21H14F3N5O2S/c1-32(30,31)29-15-4-2-3-13(9-15)19-16(10-25)18(17(11-26)20(27)28-19)12-5-7-14(8-6-12)21(22,23)24/h2-9,29H,1H3,(H2,27,28)
InChIKeyKATWCFQGDHTUTI-UHFFFAOYSA-N
XLogP4.13
TPSA132.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-3,5-dicyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[6-amino-3,5-dicyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]methanesulfonamide (CID 71766607) is N-[3-[6-amino-3,5-dicyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[6-amino-3,5-dicyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[6-amino-3,5-dicyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2nc(N)c(C#N)c(-c3ccc(C(F)(F)F)cc3)c2C#N)c1.
What is the InChIKey of N-[3-[6-amino-3,5-dicyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]methanesulfonamide?
The InChIKey is KATWCFQGDHTUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O2S/c1-32(30,31)29-15-4-2-3-13(9-15)19-16(10-25)18(17(11-26)20(27)28-19)12-5-7-14(8-6-12)21(22,23)24/h2-9,29H,1H3,(H2,27,28).
What are the key properties of N-[3-[6-amino-3,5-dicyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]methanesulfonamide?
N-[3-[6-amino-3,5-dicyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]methanesulfonamide has a molecular weight of 457.44 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-3,5-dicyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]methanesulfonamide is sourced from PubChem (CID 71766607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).