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

C16H18FNO4S — CID 646521

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C16H18FNO4S/c1-21-15-8-3-12(11-16(15)22-2)9-10-18-23(19,20)14-6-4-13(17)5-7-14/h3-8,11,18H,9-10H2,1-2H3
InChIKeyXIRKLELZSXSUCA-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.36
Rot. Bonds7

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzenesulfonamide (PubChem CID 646521) has the molecular formula C16H18FNO4S and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzenesulfonamide
PubChem CID646521
Molecular FormulaC16H18FNO4S
Molecular Weight339.39 g/mol
Exact Mass339.09
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C16H18FNO4S/c1-21-15-8-3-12(11-16(15)22-2)9-10-18-23(19,20)14-6-4-13(17)5-7-14/h3-8,11,18H,9-10H2,1-2H3
InChIKeyXIRKLELZSXSUCA-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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Related Compounds

N-(2-(3,4-Dimethoxyphenyl)ethyl)benzenesulfonamide
CID 748770
N-(1,3-Benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide
CID 591049
N-(1,3-benzodioxol-5-ylmethyl)-3-fluorobenzenesulfonamide
CID 852223
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzene-1-sulfonamide
CID 703894
4-{2-[(3,4-Dimethoxybenzyl)amino]ethyl}benzenesulfonamide
CID 4722332
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzenesulfonamide
CID 844110
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide
CID 892399
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[(4-methoxyphenyl)sulfonyl]amino}acetamide
CID 1728984
N-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 8470294
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 868666
4-[2-(3,4-Dimethoxyphenyl)-4,5-difluorophenyl]benzenesulfonamide
CID 10621294
1,2-Dimethoxy-4-[2-(sulfamoylamino)ethyl]benzene
CID 12070806

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzenesulfonamide (CID 646521) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is XIRKLELZSXSUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4S/c1-21-15-8-3-12(11-16(15)22-2)9-10-18-23(19,20)14-6-4-13(17)5-7-14/h3-8,11,18H,9-10H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-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]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 646521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).