2-[(4-cyano-2-fluorophenyl)methoxy]-N,N,5-trimethylbenzenesulfonamide

C17H17FN2O3S — CID 51087534

IUPAC2-[(4-cyano-2-fluorophenyl)methoxy]-N,N,5-trimethylbenzenesulfonamide
SMILESCc1ccc(OCc2ccc(C#N)cc2F)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H17FN2O3S/c1-12-4-7-16(17(8-12)24(21,22)20(2)3)23-11-14-6-5-13(10-19)9-15(14)18/h4-9H,11H2,1-3H3
InChIKeyDFPCERVJQFDMCZ-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.84
Rot. Bonds5

About 2-[(4-cyano-2-fluorophenyl)methoxy]-N,N,5-trimethylbenzenesulfonamide

2-[(4-cyano-2-fluorophenyl)methoxy]-N,N,5-trimethylbenzenesulfonamide (PubChem CID 51087534) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methoxy]-N,N,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methoxy]-N,N,5-trimethylbenzenesulfonamide
PubChem CID51087534
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name2-[(4-cyano-2-fluorophenyl)methoxy]-N,N,5-trimethylbenzenesulfonamide
SMILESCc1ccc(OCc2ccc(C#N)cc2F)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C17H17FN2O3S/c1-12-4-7-16(17(8-12)24(21,22)20(2)3)23-11-14-6-5-13(10-19)9-15(14)18/h4-9H,11H2,1-3H3
InChIKeyDFPCERVJQFDMCZ-UHFFFAOYSA-N
XLogP2.84
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile
CID 28880567
3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile
CID 24706374
3-fluoro-4-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 43235125
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519
4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile
CID 43437885
3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile
CID 107697217
4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile
CID 24696704
2-[(4-cyano-2-fluorophenyl)methoxy]-6-fluorobenzonitrile
CID 43609088
4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile
CID 63597416
3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]benzonitrile
CID 60731049
4-[[4-(2-aminoethyl)-2-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 107692723
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 107700296

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methoxy]-N,N,5-trimethylbenzenesulfonamide?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methoxy]-N,N,5-trimethylbenzenesulfonamide (CID 51087534) is 2-[(4-cyano-2-fluorophenyl)methoxy]-N,N,5-trimethylbenzenesulfonamide.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methoxy]-N,N,5-trimethylbenzenesulfonamide?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methoxy]-N,N,5-trimethylbenzenesulfonamide is Cc1ccc(OCc2ccc(C#N)cc2F)c(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methoxy]-N,N,5-trimethylbenzenesulfonamide?
The InChIKey is DFPCERVJQFDMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-12-4-7-16(17(8-12)24(21,22)20(2)3)23-11-14-6-5-13(10-19)9-15(14)18/h4-9H,11H2,1-3H3.
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methoxy]-N,N,5-trimethylbenzenesulfonamide?
2-[(4-cyano-2-fluorophenyl)methoxy]-N,N,5-trimethylbenzenesulfonamide has a molecular weight of 348.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methoxy]-N,N,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 51087534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).