N-[4-(2-cyanoanilino)phenyl]-4-fluoro-3-methylbenzenesulfonamide

C20H16FN3O2S — CID 112989896

IUPACN-[4-(2-cyanoanilino)phenyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(Nc3ccccc3C#N)cc2)ccc1F
InChIInChI=1S/C20H16FN3O2S/c1-14-12-18(10-11-19(14)21)27(25,26)24-17-8-6-16(7-9-17)23-20-5-3-2-4-15(20)13-22/h2-12,23-24H,1H3
InChIKeyGJTVBTCXHGFUTJ-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.55
Rot. Bonds5

About N-[4-(2-cyanoanilino)phenyl]-4-fluoro-3-methylbenzenesulfonamide

N-[4-(2-cyanoanilino)phenyl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 112989896) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[4-(2-cyanoanilino)phenyl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-cyanoanilino)phenyl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID112989896
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC NameN-[4-(2-cyanoanilino)phenyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(Nc3ccccc3C#N)cc2)ccc1F
InChIInChI=1S/C20H16FN3O2S/c1-14-12-18(10-11-19(14)21)27(25,26)24-17-8-6-16(7-9-17)23-20-5-3-2-4-15(20)13-22/h2-12,23-24H,1H3
InChIKeyGJTVBTCXHGFUTJ-UHFFFAOYSA-N
XLogP4.55
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2-cyanoanilino)phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 112989897
N-[4-(2-cyanoanilino)phenyl]-4-ethoxybenzenesulfonamide
CID 112989912
4-cyano-N-(4-fluoro-3-methylphenyl)benzenesulfonamide
CID 62813559
4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide
CID 106831745
4-fluoro-3-methyl-N-[4-(1-phenylethylamino)phenyl]benzenesulfonamide
CID 112982261
N-[4-(2-cyanoanilino)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 112989910
4-cyano-3-methyl-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 106831770
N-(2,6-dimethylphenyl)-4-fluoro-3-methylbenzenesulfonamide
CID 56737871
N-(2-bromophenyl)-3-cyano-4-fluorobenzenesulfonamide
CID 63236123
N-[4-(cyclopentylamino)phenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 112980658
N-[4-(diethylsulfamoyl)phenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 100694437
4-fluoro-N-[6-(2-fluoroanilino)pyridazin-3-yl]-3-methylbenzenesulfonamide
CID 113047218

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanoanilino)phenyl]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[4-(2-cyanoanilino)phenyl]-4-fluoro-3-methylbenzenesulfonamide (CID 112989896) is N-[4-(2-cyanoanilino)phenyl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(2-cyanoanilino)phenyl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(2-cyanoanilino)phenyl]-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc(Nc3ccccc3C#N)cc2)ccc1F.
What is the InChIKey of N-[4-(2-cyanoanilino)phenyl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is GJTVBTCXHGFUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c1-14-12-18(10-11-19(14)21)27(25,26)24-17-8-6-16(7-9-17)23-20-5-3-2-4-15(20)13-22/h2-12,23-24H,1H3.
What are the key properties of N-[4-(2-cyanoanilino)phenyl]-4-fluoro-3-methylbenzenesulfonamide?
N-[4-(2-cyanoanilino)phenyl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 381.43 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanoanilino)phenyl]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 112989896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).