[3-(azaniumylmethyl)-4-methoxyphenyl]sulfonyl-(2,6-difluorophenyl)azanide

C14H14F2N2O3S — CID 28718452

IUPAC[3-(azaniumylmethyl)-4-methoxyphenyl]sulfonyl-(2,6-difluorophenyl)azanide
SMILESCOc1ccc(S(=O)(=O)[N-]c2c(F)cccc2F)cc1C[NH3+]
InChIInChI=1S/C14H13F2N2O3S/c1-21-13-6-5-10(7-9(13)8-17)22(19,20)18-14-11(15)3-2-4-12(14)16/h2-7H,8,17H2,1H3/q-1/p+1
InChIKeyHTBVGRHQTYJIEU-UHFFFAOYSA-O
MW328.34 g/mol
LogP2.11
Rot. Bonds5

About [3-(azaniumylmethyl)-4-methoxyphenyl]sulfonyl-(2,6-difluorophenyl)azanide

[3-(azaniumylmethyl)-4-methoxyphenyl]sulfonyl-(2,6-difluorophenyl)azanide (PubChem CID 28718452) has the molecular formula C14H14F2N2O3S and a molecular weight of 328.34 g/mol. Its IUPAC name is [3-(azaniumylmethyl)-4-methoxyphenyl]sulfonyl-(2,6-difluorophenyl)azanide.

Molecular Properties

Compound Name[3-(azaniumylmethyl)-4-methoxyphenyl]sulfonyl-(2,6-difluorophenyl)azanide
PubChem CID28718452
Molecular FormulaC14H14F2N2O3S
Molecular Weight328.34 g/mol
Exact Mass328.07
IUPAC Name[3-(azaniumylmethyl)-4-methoxyphenyl]sulfonyl-(2,6-difluorophenyl)azanide
SMILESCOc1ccc(S(=O)(=O)[N-]c2c(F)cccc2F)cc1C[NH3+]
InChIInChI=1S/C14H13F2N2O3S/c1-21-13-6-5-10(7-9(13)8-17)22(19,20)18-14-11(15)3-2-4-12(14)16/h2-7H,8,17H2,1H3/q-1/p+1
InChIKeyHTBVGRHQTYJIEU-UHFFFAOYSA-O
XLogP2.11
TPSA85.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-N-(2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 28718355
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperazine
CID 37498338
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2,6-difluorobenzenesulfonamide
CID 3735954
(2,6-dimethylphenyl)-(4-fluorophenyl)sulfonylazanide
CID 4743595
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 38565278
(5-tert-butyl-2-methoxyphenyl)-(4-fluorophenyl)sulfonylazanide
CID 4744690
3-[(2-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 818604
3-[(2-chloro-3-fluorophenyl)methoxy]-4-methoxyaniline
CID 112651662
5-chloro-2-[(2-chloro-3-fluorophenyl)methoxy]benzaldehyde
CID 112652333
(2-methoxy-5-methylsulfonylphenyl)methanesulfonyl chloride
CID 117481135
2-fluoro-1-[(2-methoxy-5-nitrophenyl)methoxy]-3-methylbenzene
CID 103988326
3-bromo-N-[(2-fluorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 30329135

Frequently Asked Questions

What is the IUPAC name of [3-(azaniumylmethyl)-4-methoxyphenyl]sulfonyl-(2,6-difluorophenyl)azanide?
The IUPAC name of [3-(azaniumylmethyl)-4-methoxyphenyl]sulfonyl-(2,6-difluorophenyl)azanide (CID 28718452) is [3-(azaniumylmethyl)-4-methoxyphenyl]sulfonyl-(2,6-difluorophenyl)azanide.
What is the SMILES notation for [3-(azaniumylmethyl)-4-methoxyphenyl]sulfonyl-(2,6-difluorophenyl)azanide?
The canonical SMILES for [3-(azaniumylmethyl)-4-methoxyphenyl]sulfonyl-(2,6-difluorophenyl)azanide is COc1ccc(S(=O)(=O)[N-]c2c(F)cccc2F)cc1C[NH3+].
What is the InChIKey of [3-(azaniumylmethyl)-4-methoxyphenyl]sulfonyl-(2,6-difluorophenyl)azanide?
The InChIKey is HTBVGRHQTYJIEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13F2N2O3S/c1-21-13-6-5-10(7-9(13)8-17)22(19,20)18-14-11(15)3-2-4-12(14)16/h2-7H,8,17H2,1H3/q-1/p+1.
What are the key properties of [3-(azaniumylmethyl)-4-methoxyphenyl]sulfonyl-(2,6-difluorophenyl)azanide?
[3-(azaniumylmethyl)-4-methoxyphenyl]sulfonyl-(2,6-difluorophenyl)azanide has a molecular weight of 328.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azaniumylmethyl)-4-methoxyphenyl]sulfonyl-(2,6-difluorophenyl)azanide is sourced from PubChem (CID 28718452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).