3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]-N-[(3-fluorophenyl)methyl]benzenesulfonamide

C22H21FN4O2S — CID 78898805

IUPAC3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]-N-[(3-fluorophenyl)methyl]benzenesulfonamide
SMILESCc1cc(C)c(C#N)c(NCc2cccc(S(=O)(=O)NCc3cccc(F)c3)c2)n1
InChIInChI=1S/C22H21FN4O2S/c1-15-9-16(2)27-22(21(15)12-24)25-13-18-6-4-8-20(11-18)30(28,29)26-14-17-5-3-7-19(23)10-17/h3-11,26H,13-14H2,1-2H3,(H,25,27)
InChIKeyXRLSHRZFNWIJAC-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.80
Rot. Bonds7

About 3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]-N-[(3-fluorophenyl)methyl]benzenesulfonamide

3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]-N-[(3-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 78898805) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]-N-[(3-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]-N-[(3-fluorophenyl)methyl]benzenesulfonamide
PubChem CID78898805
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]-N-[(3-fluorophenyl)methyl]benzenesulfonamide
SMILESCc1cc(C)c(C#N)c(NCc2cccc(S(=O)(=O)NCc3cccc(F)c3)c2)n1
InChIInChI=1S/C22H21FN4O2S/c1-15-9-16(2)27-22(21(15)12-24)25-13-18-6-4-8-20(11-18)30(28,29)26-14-17-5-3-7-19(23)10-17/h3-11,26H,13-14H2,1-2H3,(H,25,27)
InChIKeyXRLSHRZFNWIJAC-UHFFFAOYSA-N
XLogP3.80
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]-N-[(3-fluorophenyl)methyl]benzenesulfonamide (CID 78898805) is 3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]-N-[(3-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]-N-[(3-fluorophenyl)methyl]benzenesulfonamide is Cc1cc(C)c(C#N)c(NCc2cccc(S(=O)(=O)NCc3cccc(F)c3)c2)n1.
What is the InChIKey of 3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is XRLSHRZFNWIJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-15-9-16(2)27-22(21(15)12-24)25-13-18-6-4-8-20(11-18)30(28,29)26-14-17-5-3-7-19(23)10-17/h3-11,26H,13-14H2,1-2H3,(H,25,27).
What are the key properties of 3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]-N-[(3-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 424.50 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]methyl]-N-[(3-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 78898805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).