5-[3-fluoro-4-(sulfamoylamino)phenyl]-1,3-benzodioxole

C13H11FN2O4S — CID 11312919

IUPAC5-[3-fluoro-4-(sulfamoylamino)phenyl]-1,3-benzodioxole
SMILESNS(=O)(=O)Nc1ccc(-c2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C13H11FN2O4S/c14-10-5-8(1-3-11(10)16-21(15,17)18)9-2-4-12-13(6-9)20-7-19-12/h1-6,16H,7H2,(H2,15,17,18)
InChIKeyFMBBMRZIIAYHJP-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.84
Rot. Bonds3

About 5-[3-fluoro-4-(sulfamoylamino)phenyl]-1,3-benzodioxole

5-[3-fluoro-4-(sulfamoylamino)phenyl]-1,3-benzodioxole (PubChem CID 11312919) has the molecular formula C13H11FN2O4S and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-[3-fluoro-4-(sulfamoylamino)phenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[3-fluoro-4-(sulfamoylamino)phenyl]-1,3-benzodioxole
PubChem CID11312919
Molecular FormulaC13H11FN2O4S
Molecular Weight310.31 g/mol
Exact Mass310.04
IUPAC Name5-[3-fluoro-4-(sulfamoylamino)phenyl]-1,3-benzodioxole
SMILESNS(=O)(=O)Nc1ccc(-c2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C13H11FN2O4S/c14-10-5-8(1-3-11(10)16-21(15,17)18)9-2-4-12-13(6-9)20-7-19-12/h1-6,16H,7H2,(H2,15,17,18)
InChIKeyFMBBMRZIIAYHJP-UHFFFAOYSA-N
XLogP1.84
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(sulfamoylamino)phenyl]-1,3-benzodioxole?
The IUPAC name of 5-[3-fluoro-4-(sulfamoylamino)phenyl]-1,3-benzodioxole (CID 11312919) is 5-[3-fluoro-4-(sulfamoylamino)phenyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[3-fluoro-4-(sulfamoylamino)phenyl]-1,3-benzodioxole?
The canonical SMILES for 5-[3-fluoro-4-(sulfamoylamino)phenyl]-1,3-benzodioxole is NS(=O)(=O)Nc1ccc(-c2ccc3c(c2)OCO3)cc1F.
What is the InChIKey of 5-[3-fluoro-4-(sulfamoylamino)phenyl]-1,3-benzodioxole?
The InChIKey is FMBBMRZIIAYHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4S/c14-10-5-8(1-3-11(10)16-21(15,17)18)9-2-4-12-13(6-9)20-7-19-12/h1-6,16H,7H2,(H2,15,17,18).
What are the key properties of 5-[3-fluoro-4-(sulfamoylamino)phenyl]-1,3-benzodioxole?
5-[3-fluoro-4-(sulfamoylamino)phenyl]-1,3-benzodioxole has a molecular weight of 310.31 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(sulfamoylamino)phenyl]-1,3-benzodioxole is sourced from PubChem (CID 11312919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).