3-[(5-cyano-2-fluorophenyl)methylamino]-N,N,4,5-tetramethylbenzenesulfonamide

C18H20FN3O2S — CID 78838834

IUPAC3-[(5-cyano-2-fluorophenyl)methylamino]-N,N,4,5-tetramethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C)cc(NCc2cc(C#N)ccc2F)c1C
InChIInChI=1S/C18H20FN3O2S/c1-12-7-16(25(23,24)22(3)4)9-18(13(12)2)21-11-15-8-14(10-20)5-6-17(15)19/h5-9,21H,11H2,1-4H3
InChIKeyMKJGCLFWABQVTH-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.18
Rot. Bonds5

About 3-[(5-cyano-2-fluorophenyl)methylamino]-N,N,4,5-tetramethylbenzenesulfonamide

3-[(5-cyano-2-fluorophenyl)methylamino]-N,N,4,5-tetramethylbenzenesulfonamide (PubChem CID 78838834) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-[(5-cyano-2-fluorophenyl)methylamino]-N,N,4,5-tetramethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(5-cyano-2-fluorophenyl)methylamino]-N,N,4,5-tetramethylbenzenesulfonamide
PubChem CID78838834
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Name3-[(5-cyano-2-fluorophenyl)methylamino]-N,N,4,5-tetramethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C)cc(NCc2cc(C#N)ccc2F)c1C
InChIInChI=1S/C18H20FN3O2S/c1-12-7-16(25(23,24)22(3)4)9-18(13(12)2)21-11-15-8-14(10-20)5-6-17(15)19/h5-9,21H,11H2,1-4H3
InChIKeyMKJGCLFWABQVTH-UHFFFAOYSA-N
XLogP3.18
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-2-fluorophenyl)methylamino]-N,N,4,5-tetramethylbenzenesulfonamide?
The IUPAC name of 3-[(5-cyano-2-fluorophenyl)methylamino]-N,N,4,5-tetramethylbenzenesulfonamide (CID 78838834) is 3-[(5-cyano-2-fluorophenyl)methylamino]-N,N,4,5-tetramethylbenzenesulfonamide.
What is the SMILES notation for 3-[(5-cyano-2-fluorophenyl)methylamino]-N,N,4,5-tetramethylbenzenesulfonamide?
The canonical SMILES for 3-[(5-cyano-2-fluorophenyl)methylamino]-N,N,4,5-tetramethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)C)cc(NCc2cc(C#N)ccc2F)c1C.
What is the InChIKey of 3-[(5-cyano-2-fluorophenyl)methylamino]-N,N,4,5-tetramethylbenzenesulfonamide?
The InChIKey is MKJGCLFWABQVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c1-12-7-16(25(23,24)22(3)4)9-18(13(12)2)21-11-15-8-14(10-20)5-6-17(15)19/h5-9,21H,11H2,1-4H3.
What are the key properties of 3-[(5-cyano-2-fluorophenyl)methylamino]-N,N,4,5-tetramethylbenzenesulfonamide?
3-[(5-cyano-2-fluorophenyl)methylamino]-N,N,4,5-tetramethylbenzenesulfonamide has a molecular weight of 361.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-2-fluorophenyl)methylamino]-N,N,4,5-tetramethylbenzenesulfonamide is sourced from PubChem (CID 78838834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).