6-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide

C14H19BrN2O4S — CID 120726236

IUPAC6-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
SMILESCC1NCCCC1NS(=O)(=O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H19BrN2O4S/c1-9-11(3-2-4-16-9)17-22(18,19)14-8-13-12(7-10(14)15)20-5-6-21-13/h7-9,11,16-17H,2-6H2,1H3
InChIKeyYIPSWLAZNGWQNL-UHFFFAOYSA-N
MW391.29 g/mol
LogP1.64
Rot. Bonds3

About 6-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide

6-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide (PubChem CID 120726236) has the molecular formula C14H19BrN2O4S and a molecular weight of 391.29 g/mol. Its IUPAC name is 6-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
PubChem CID120726236
Molecular FormulaC14H19BrN2O4S
Molecular Weight391.29 g/mol
Exact Mass390.02
IUPAC Name6-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
SMILESCC1NCCCC1NS(=O)(=O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H19BrN2O4S/c1-9-11(3-2-4-16-9)17-22(18,19)14-8-13-12(7-10(14)15)20-5-6-21-13/h7-9,11,16-17H,2-6H2,1H3
InChIKeyYIPSWLAZNGWQNL-UHFFFAOYSA-N
XLogP1.64
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-N-(2-methylpiperidin-3-yl)-1,3-benzodioxole-5-sulfonamide
CID 120876654
2,5-dibromo-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 114695307
5-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
CID 120726639
5-bromo-2-methyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120726195
2,4-dimethyl-N-[(2R,3R)-2-methylpiperidin-3-yl]benzenesulfonamide
CID 124515702
3,5-dimethyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 114695181
5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726126
2,6-difluoro-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 114695279
2-bromo-6-chloro-4-fluoro-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 120726722
4-fluoro-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 79043193
3,4-dimethyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 79044055
2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide
CID 120726595

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The IUPAC name of 6-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide (CID 120726236) is 6-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide.
What is the SMILES notation for 6-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The canonical SMILES for 6-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide is CC1NCCCC1NS(=O)(=O)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 6-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The InChIKey is YIPSWLAZNGWQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4S/c1-9-11(3-2-4-16-9)17-22(18,19)14-8-13-12(7-10(14)15)20-5-6-21-13/h7-9,11,16-17H,2-6H2,1H3.
What are the key properties of 6-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
6-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide has a molecular weight of 391.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2-methylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide is sourced from PubChem (CID 120726236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).