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

C14H11F2NO4S — CID 110781069

IUPACN-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(NCc1ccc(F)c(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H11F2NO4S/c15-11-3-1-9(5-12(11)16)7-17-22(18,19)10-2-4-13-14(6-10)21-8-20-13/h1-6,17H,7-8H2
InChIKeyOFUJICZTNINGDN-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.17
Rot. Bonds4

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

N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 110781069) has the molecular formula C14H11F2NO4S and a molecular weight of 327.31 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID110781069
Molecular FormulaC14H11F2NO4S
Molecular Weight327.31 g/mol
Exact Mass327.04
IUPAC NameN-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(NCc1ccc(F)c(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H11F2NO4S/c15-11-3-1-9(5-12(11)16)7-17-22(18,19)10-2-4-13-14(6-10)21-8-20-13/h1-6,17H,7-8H2
InChIKeyOFUJICZTNINGDN-UHFFFAOYSA-N
XLogP2.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-difluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110788284
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110780040
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544
N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 39439652
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,3-benzodioxole-5-sulfonamide
CID 110787123
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
N-(1,3-benzoxazol-6-ylmethyl)-1,3-benzodioxole-5-sulfonamide
CID 110785042
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate
CID 9160469

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide (CID 110781069) is N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide is O=S(=O)(NCc1ccc(F)c(F)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is OFUJICZTNINGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO4S/c15-11-3-1-9(5-12(11)16)7-17-22(18,19)10-2-4-13-14(6-10)21-8-20-13/h1-6,17H,7-8H2.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide?
N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 327.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 110781069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).