4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide

C15H17FN2O5S2 — CID 46633618

IUPAC4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)cc1F
InChIInChI=1S/C15H17FN2O5S2/c1-10(11-3-8-15(23-2)14(16)9-11)18-25(21,22)13-6-4-12(5-7-13)24(17,19)20/h3-10,18H,1-2H3,(H2,17,19,20)
InChIKeyXOXLMNBWXHACQS-UHFFFAOYSA-N
MW388.44 g/mol
LogP1.52
Rot. Bonds6

About 4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide

4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide (PubChem CID 46633618) has the molecular formula C15H17FN2O5S2 and a molecular weight of 388.44 g/mol. Its IUPAC name is 4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide
PubChem CID46633618
Molecular FormulaC15H17FN2O5S2
Molecular Weight388.44 g/mol
Exact Mass388.06
IUPAC Name4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)cc1F
InChIInChI=1S/C15H17FN2O5S2/c1-10(11-3-8-15(23-2)14(16)9-11)18-25(21,22)13-6-4-12(5-7-13)24(17,19)20/h3-10,18H,1-2H3,(H2,17,19,20)
InChIKeyXOXLMNBWXHACQS-UHFFFAOYSA-N
XLogP1.52
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 18097055
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 46778206
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 18097036
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(methanesulfonamido)benzenesulfonamide
CID 47084855
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18097068
3,5-dichloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzenesulfonamide
CID 26012217
2,4-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzenesulfonamide
CID 18097044
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]methanesulfonamide
CID 47013228
2-bromo-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 46567252
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 38255503
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]ethanesulfonamide
CID 47371507
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide
CID 43886103

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide (CID 46633618) is 4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide is COc1ccc(C(C)NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)cc1F.
What is the InChIKey of 4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide?
The InChIKey is XOXLMNBWXHACQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O5S2/c1-10(11-3-8-15(23-2)14(16)9-11)18-25(21,22)13-6-4-12(5-7-13)24(17,19)20/h3-10,18H,1-2H3,(H2,17,19,20).
What are the key properties of 4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide?
4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide has a molecular weight of 388.44 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 46633618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).