[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]pyrrolidin-3-yl]methanamine;hydrochloride

C13H18BrClN2O3S — CID 120708438

IUPAC[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NCC1CCN(S(=O)(=O)c2cc(Br)cc3c2OCC3)C1
InChIInChI=1S/C13H17BrN2O3S.ClH/c14-11-5-10-2-4-19-13(10)12(6-11)20(17,18)16-3-1-9(7-15)8-16;/h5-6,9H,1-4,7-8,15H2;1H
InChIKeyYSDDRSHFJDOGSE-UHFFFAOYSA-N
MW397.72 g/mol
LogP1.78
Rot. Bonds3

About [1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]pyrrolidin-3-yl]methanamine;hydrochloride

[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]pyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120708438) has the molecular formula C13H18BrClN2O3S and a molecular weight of 397.72 g/mol. Its IUPAC name is [1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]pyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]pyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120708438
Molecular FormulaC13H18BrClN2O3S
Molecular Weight397.72 g/mol
Exact Mass395.99
IUPAC Name[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NCC1CCN(S(=O)(=O)c2cc(Br)cc3c2OCC3)C1
InChIInChI=1S/C13H17BrN2O3S.ClH/c14-11-5-10-2-4-19-13(10)12(6-11)20(17,18)16-3-1-9(7-15)8-16;/h5-6,9H,1-4,7-8,15H2;1H
InChIKeyYSDDRSHFJDOGSE-UHFFFAOYSA-N
XLogP1.78
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.72
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperidin-4-yl]ethanamine
CID 120709093
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-3,3-dimethylpiperidin-4-amine
CID 120779830
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperazine;hydrochloride
CID 120706633
(3aS,6aR)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120714047
[1-(2,4-dibromophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971871
N-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 120711177
[1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971923
[1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 116527858
[1-(4-bromo-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971817
N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
CID 120713131
[1-(2-bromo-3-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120708440
[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972228

Frequently Asked Questions

What is the IUPAC name of [1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]pyrrolidin-3-yl]methanamine;hydrochloride (CID 120708438) is [1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]pyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]pyrrolidin-3-yl]methanamine;hydrochloride is Cl.NCC1CCN(S(=O)(=O)c2cc(Br)cc3c2OCC3)C1.
What is the InChIKey of [1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is YSDDRSHFJDOGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S.ClH/c14-11-5-10-2-4-19-13(10)12(6-11)20(17,18)16-3-1-9(7-15)8-16;/h5-6,9H,1-4,7-8,15H2;1H.
What are the key properties of [1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]pyrrolidin-3-yl]methanamine;hydrochloride?
[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]pyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 397.72 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]pyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120708438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).