(7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide

C8H8BrNO4S — CID 165443563

IUPAC(7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide
SMILESNS(=O)(=O)Cc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C8H8BrNO4S/c9-6-1-5(3-15(10,11)12)2-7-8(6)14-4-13-7/h1-2H,3-4H2,(H2,10,11,12)
InChIKeyMQJDUGZKSDJWAJ-UHFFFAOYSA-N
MW294.13 g/mol
LogP0.97
Rot. Bonds2

About (7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide

(7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide (PubChem CID 165443563) has the molecular formula C8H8BrNO4S and a molecular weight of 294.13 g/mol. Its IUPAC name is (7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide.

Molecular Properties

Compound Name(7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide
PubChem CID165443563
Molecular FormulaC8H8BrNO4S
Molecular Weight294.13 g/mol
Exact Mass292.94
IUPAC Name(7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide
SMILESNS(=O)(=O)Cc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C8H8BrNO4S/c9-6-1-5(3-15(10,11)12)2-7-8(6)14-4-13-7/h1-2H,3-4H2,(H2,10,11,12)
InChIKeyMQJDUGZKSDJWAJ-UHFFFAOYSA-N
XLogP0.97
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide?
The IUPAC name of (7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide (CID 165443563) is (7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide.
What is the SMILES notation for (7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide?
The canonical SMILES for (7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide is NS(=O)(=O)Cc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of (7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide?
The InChIKey is MQJDUGZKSDJWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO4S/c9-6-1-5(3-15(10,11)12)2-7-8(6)14-4-13-7/h1-2H,3-4H2,(H2,10,11,12).
What are the key properties of (7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide?
(7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide has a molecular weight of 294.13 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide is sourced from PubChem (CID 165443563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).