N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluorobenzenesulfonamide

C16H18FNO4S — CID 852180

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluorobenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cccc(F)c2)cc1OC
InChIInChI=1S/C16H18FNO4S/c1-21-15-7-6-12(10-16(15)22-2)8-9-18-23(19,20)14-5-3-4-13(17)11-14/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyFYBCYXRDIHFHFZ-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.36
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluorobenzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluorobenzenesulfonamide (PubChem CID 852180) has the molecular formula C16H18FNO4S and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluorobenzenesulfonamide
PubChem CID852180
Molecular FormulaC16H18FNO4S
Molecular Weight339.39 g/mol
Exact Mass339.09
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluorobenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cccc(F)c2)cc1OC
InChIInChI=1S/C16H18FNO4S/c1-21-15-7-6-12(10-16(15)22-2)8-9-18-23(19,20)14-5-3-4-13(17)11-14/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyFYBCYXRDIHFHFZ-UHFFFAOYSA-N
XLogP2.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluorobenzenesulfonamide (CID 852180) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluorobenzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2cccc(F)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluorobenzenesulfonamide?
The InChIKey is FYBCYXRDIHFHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4S/c1-21-15-7-6-12(10-16(15)22-2)8-9-18-23(19,20)14-5-3-4-13(17)11-14/h3-7,10-11,18H,8-9H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluorobenzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluorobenzenesulfonamide has a molecular weight of 339.39 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 852180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).