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

C12H17BrN2O3S — CID 104702307

IUPAC3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]propane-1-sulfonamide
SMILESNCCCS(=O)(=O)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C12H17BrN2O3S/c13-11-6-9-2-4-18-12(9)10(7-11)8-15-19(16,17)5-1-3-14/h6-7,15H,1-5,8,14H2
InChIKeyGORGVXLKHLISBA-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.15
Rot. Bonds6

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

3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]propane-1-sulfonamide (PubChem CID 104702307) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]propane-1-sulfonamide
PubChem CID104702307
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]propane-1-sulfonamide
SMILESNCCCS(=O)(=O)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C12H17BrN2O3S/c13-11-6-9-2-4-18-12(9)10(7-11)8-15-19(16,17)5-1-3-14/h6-7,15H,1-5,8,14H2
InChIKeyGORGVXLKHLISBA-UHFFFAOYSA-N
XLogP1.15
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]propane-1-sulfonamide?
The IUPAC name of 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]propane-1-sulfonamide (CID 104702307) is 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]propane-1-sulfonamide.
What is the SMILES notation for 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]propane-1-sulfonamide?
The canonical SMILES for 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]propane-1-sulfonamide is NCCCS(=O)(=O)NCc1cc(Br)cc2c1OCC2.
What is the InChIKey of 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]propane-1-sulfonamide?
The InChIKey is GORGVXLKHLISBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c13-11-6-9-2-4-18-12(9)10(7-11)8-15-19(16,17)5-1-3-14/h6-7,15H,1-5,8,14H2.
What are the key properties of 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]propane-1-sulfonamide?
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]propane-1-sulfonamide has a molecular weight of 349.25 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 104702307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).