5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride

C14H20BrClN2O3S — CID 120726639

IUPAC5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
SMILESCC1NCCCC1NS(=O)(=O)c1cc(Br)cc2c1OCC2.Cl
InChIInChI=1S/C14H19BrN2O3S.ClH/c1-9-12(3-2-5-16-9)17-21(18,19)13-8-11(15)7-10-4-6-20-14(10)13;/h7-9,12,16-17H,2-6H2,1H3;1H
InChIKeyIHXVPQKSHOJOBB-UHFFFAOYSA-N
MW411.75 g/mol
LogP2.22
Rot. Bonds3

About 5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride

5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride (PubChem CID 120726639) has the molecular formula C14H20BrClN2O3S and a molecular weight of 411.75 g/mol. Its IUPAC name is 5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride.

Molecular Properties

Compound Name5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
PubChem CID120726639
Molecular FormulaC14H20BrClN2O3S
Molecular Weight411.75 g/mol
Exact Mass410.01
IUPAC Name5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
SMILESCC1NCCCC1NS(=O)(=O)c1cc(Br)cc2c1OCC2.Cl
InChIInChI=1S/C14H19BrN2O3S.ClH/c1-9-12(3-2-5-16-9)17-21(18,19)13-8-11(15)7-10-4-6-20-14(10)13;/h7-9,12,16-17H,2-6H2,1H3;1H
InChIKeyIHXVPQKSHOJOBB-UHFFFAOYSA-N
XLogP2.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.75
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(aminomethyl)cyclohexyl]-5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 120711177
5-bromo-2-methyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120726195
6-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 120726236
2,5-dibromo-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 114695307
5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726126
5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 120707862
6-methyl-N-(2-methylpiperidin-3-yl)-1,3-benzodioxole-5-sulfonamide
CID 120876654
5-bromo-N-ethyl-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 75521928
5-bromo-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
CID 120708703
6-amino-N-(2-methylcyclopentyl)-3,4-dihydro-2H-chromene-8-sulfonamide
CID 107337125
2,4-dimethyl-N-[(2R,3R)-2-methylpiperidin-3-yl]benzenesulfonamide
CID 124515702
3,5-dimethyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 114695181

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride?
The IUPAC name of 5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride (CID 120726639) is 5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride.
What is the SMILES notation for 5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride?
The canonical SMILES for 5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride is CC1NCCCC1NS(=O)(=O)c1cc(Br)cc2c1OCC2.Cl.
What is the InChIKey of 5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride?
The InChIKey is IHXVPQKSHOJOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S.ClH/c1-9-12(3-2-5-16-9)17-21(18,19)13-8-11(15)7-10-4-6-20-14(10)13;/h7-9,12,16-17H,2-6H2,1H3;1H.
What are the key properties of 5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride?
5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride has a molecular weight of 411.75 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride is sourced from PubChem (CID 120726639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).