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

C20H16FN3O2S — CID 112989997

IUPACN-[4-(3-cyanoanilino)phenyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)Nc1ccc(Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C20H16FN3O2S/c1-14-11-16(21)5-10-20(14)27(25,26)24-18-8-6-17(7-9-18)23-19-4-2-3-15(12-19)13-22/h2-12,23-24H,1H3
InChIKeyPCVXIPSWIGPBCG-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.55
Rot. Bonds5

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

N-[4-(3-cyanoanilino)phenyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 112989997) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[4-(3-cyanoanilino)phenyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-cyanoanilino)phenyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID112989997
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC NameN-[4-(3-cyanoanilino)phenyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)Nc1ccc(Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C20H16FN3O2S/c1-14-11-16(21)5-10-20(14)27(25,26)24-18-8-6-17(7-9-18)23-19-4-2-3-15(12-19)13-22/h2-12,23-24H,1H3
InChIKeyPCVXIPSWIGPBCG-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-(3-cyanoanilino)phenyl]-4-fluorobenzenesulfonamide
CID 112989988
N-[4-(2-cyanoanilino)phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 112989897
2-chloro-N-(3-cyanophenyl)-4-fluorobenzenesulfonamide
CID 47154362
N-[4-(3-cyanoanilino)phenyl]benzenesulfonamide
CID 112989986
N-(3-cyano-4-fluorophenyl)-4-fluoro-2-methylbenzenesulfonamide
CID 62317386
N-[6-(3-cyanoanilino)-3-pyridinyl]-4-methoxy-2-methylbenzenesulfonamide
CID 113022826
4-cyano-N-(3-formylphenyl)-2-methylbenzenesulfonamide
CID 106998702
2,5-dibromo-N-(3-cyanophenyl)-4-methylbenzenesulfonamide
CID 80711667
4-fluoro-2-methyl-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297852
5-chloro-N-[4-(3-cyanoanilino)phenyl]thiophene-2-sulfonamide
CID 112990005
N-[4-(3-cyanoanilino)phenyl]-5-ethylthiophene-2-sulfonamide
CID 112990004
N-(3-cyanophenyl)-2,5-dimethylbenzenesulfonamide
CID 2098329

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanoanilino)phenyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[4-(3-cyanoanilino)phenyl]-4-fluoro-2-methylbenzenesulfonamide (CID 112989997) is N-[4-(3-cyanoanilino)phenyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(3-cyanoanilino)phenyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(3-cyanoanilino)phenyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(Nc2cccc(C#N)c2)cc1.
What is the InChIKey of N-[4-(3-cyanoanilino)phenyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is PCVXIPSWIGPBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c1-14-11-16(21)5-10-20(14)27(25,26)24-18-8-6-17(7-9-18)23-19-4-2-3-15(12-19)13-22/h2-12,23-24H,1H3.
What are the key properties of N-[4-(3-cyanoanilino)phenyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[4-(3-cyanoanilino)phenyl]-4-fluoro-2-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-(3-cyanoanilino)phenyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 112989997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).