3-chloro-4-cyano-N-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide

C16H14ClFN2O2S — CID 55704831

IUPAC3-chloro-4-cyano-N-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide
SMILESCCN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H14ClFN2O2S/c1-2-20(11-12-4-3-5-14(18)8-12)23(21,22)15-7-6-13(10-19)16(17)9-15/h3-9H,2,11H2,1H3
InChIKeyYRIOMWCELLDWRD-UHFFFAOYSA-N
MW352.82 g/mol
LogP3.56
Rot. Bonds5

About 3-chloro-4-cyano-N-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide

3-chloro-4-cyano-N-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 55704831) has the molecular formula C16H14ClFN2O2S and a molecular weight of 352.82 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide
PubChem CID55704831
Molecular FormulaC16H14ClFN2O2S
Molecular Weight352.82 g/mol
Exact Mass352.04
IUPAC Name3-chloro-4-cyano-N-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide
SMILESCCN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H14ClFN2O2S/c1-2-20(11-12-4-3-5-14(18)8-12)23(21,22)15-7-6-13(10-19)16(17)9-15/h3-9H,2,11H2,1H3
InChIKeyYRIOMWCELLDWRD-UHFFFAOYSA-N
XLogP3.56
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide (CID 55704831) is 3-chloro-4-cyano-N-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide is CCN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is YRIOMWCELLDWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O2S/c1-2-20(11-12-4-3-5-14(18)8-12)23(21,22)15-7-6-13(10-19)16(17)9-15/h3-9H,2,11H2,1H3.
What are the key properties of 3-chloro-4-cyano-N-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
3-chloro-4-cyano-N-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 352.82 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 55704831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).