N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide

C15H14FNO5S — CID 110780040

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C15H14FNO5S/c1-20-13-4-2-10(6-12(13)16)8-17-23(18,19)11-3-5-14-15(7-11)22-9-21-14/h2-7,17H,8-9H2,1H3
InChIKeyFBKROJWITIFEGS-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.04
Rot. Bonds5

About N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide

N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 110780040) has the molecular formula C15H14FNO5S and a molecular weight of 339.34 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID110780040
Molecular FormulaC15H14FNO5S
Molecular Weight339.34 g/mol
Exact Mass339.06
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C15H14FNO5S/c1-20-13-4-2-10(6-12(13)16)8-17-23(18,19)11-3-5-14-15(7-11)22-9-21-14/h2-7,17H,8-9H2,1H3
InChIKeyFBKROJWITIFEGS-UHFFFAOYSA-N
XLogP2.04
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110781069
N-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7510289
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
4-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide
CID 110780034
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544
3-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37478597
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-[(4-aminophenyl)methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 43604563
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 39439652
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxybenzenesulfonamide
CID 51169759

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide (CID 110780040) is N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide is COc1ccc(CNS(=O)(=O)c2ccc3c(c2)OCO3)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is FBKROJWITIFEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO5S/c1-20-13-4-2-10(6-12(13)16)8-17-23(18,19)11-3-5-14-15(7-11)22-9-21-14/h2-7,17H,8-9H2,1H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide?
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 339.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 110780040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).