N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cyclopropylmethanesulfonamide

C13H16BrNO3S — CID 104702947

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H16BrNO3S/c14-12-5-10-3-4-18-13(10)11(6-12)7-15-19(16,17)8-9-1-2-9/h5-6,9,15H,1-4,7-8H2
InChIKeyADQOCRJJPOAPEY-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.21
Rot. Bonds5

About N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cyclopropylmethanesulfonamide

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cyclopropylmethanesulfonamide (PubChem CID 104702947) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cyclopropylmethanesulfonamide
PubChem CID104702947
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H16BrNO3S/c14-12-5-10-3-4-18-13(10)11(6-12)7-15-19(16,17)8-9-1-2-9/h5-6,9,15H,1-4,7-8H2
InChIKeyADQOCRJJPOAPEY-UHFFFAOYSA-N
XLogP2.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]propane-1-sulfonamide
CID 104702307
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(ethylamino)ethanesulfonamide
CID 104703172
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cycloheptylmethanamine
CID 104702152
N-[3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]propyl]methanesulfonamide
CID 104747879
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(thian-4-yl)methanamine
CID 104754801
3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol
CID 113403290
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclopentylpropan-1-amine
CID 106010417
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclopentane-1-carboxamide
CID 104702476
(2R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidine-2-carboxamide
CID 104914712
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 104702727
3-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]benzene-1,3-diamine
CID 104702026
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea
CID 104702895

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cyclopropylmethanesulfonamide (CID 104702947) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCc1cc(Br)cc2c1OCC2.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is ADQOCRJJPOAPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c14-12-5-10-3-4-18-13(10)11(6-12)7-15-19(16,17)8-9-1-2-9/h5-6,9,15H,1-4,7-8H2.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cyclopropylmethanesulfonamide?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 346.25 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 104702947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).