3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide

C18H22FNO4S — CID 131936762

IUPAC3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCN(Cc1cccc(OC)c1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C18H22FNO4S/c1-23-11-5-10-20(14-15-6-3-8-17(12-15)24-2)25(21,22)18-9-4-7-16(19)13-18/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3
InChIKeyKBUSPUNTPIAAIA-UHFFFAOYSA-N
MW367.44 g/mol
LogP3.06
Rot. Bonds9

About 3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide

3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 131936762) has the molecular formula C18H22FNO4S and a molecular weight of 367.44 g/mol. Its IUPAC name is 3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide
PubChem CID131936762
Molecular FormulaC18H22FNO4S
Molecular Weight367.44 g/mol
Exact Mass367.13
IUPAC Name3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCN(Cc1cccc(OC)c1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C18H22FNO4S/c1-23-11-5-10-20(14-15-6-3-8-17(12-15)24-2)25(21,22)18-9-4-7-16(19)13-18/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3
InChIKeyKBUSPUNTPIAAIA-UHFFFAOYSA-N
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46023254
[3-[[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3601939
N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-1,3-dimethylpyrazole-4-sulfonamide
CID 131930163
3-fluoro-N-(3-fluoro-4-methylphenyl)-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46023299
N-[(3,5-dimethoxyphenyl)methyl]-3-fluoro-N-(3-methoxyphenyl)benzenesulfonamide
CID 46022969
[3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4107032
N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-methylquinoline-8-sulfonamide
CID 131912897
3-hydroxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 81265085
N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide
CID 55559480
N-(3-fluoro-4-methylphenyl)-N-[(3-fluorophenyl)methyl]-3-methoxybenzenesulfonamide
CID 46022930
4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid
CID 25207453
N-[(3-fluorophenyl)methyl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 46022383

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide (CID 131936762) is 3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide is COCCCN(Cc1cccc(OC)c1)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide?
The InChIKey is KBUSPUNTPIAAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO4S/c1-23-11-5-10-20(14-15-6-3-8-17(12-15)24-2)25(21,22)18-9-4-7-16(19)13-18/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3.
What are the key properties of 3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide?
3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 367.44 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 131936762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).