N-[1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide

C20H20BrFN2O5S — CID 167792897

IUPACN-[1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide
SMILESO=C(c1cc(Br)cc2c1OCCO2)N1CCCC(NS(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C20H20BrFN2O5S/c21-13-9-17(19-18(10-13)28-7-8-29-19)20(25)24-6-2-4-15(12-24)23-30(26,27)16-5-1-3-14(22)11-16/h1,3,5,9-11,15,23H,2,4,6-8,12H2
InChIKeyIHSDYDXOTFABJW-UHFFFAOYSA-N
MW499.36 g/mol
LogP2.94
Rot. Bonds4

About N-[1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide

N-[1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide (PubChem CID 167792897) has the molecular formula C20H20BrFN2O5S and a molecular weight of 499.36 g/mol. Its IUPAC name is N-[1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide
PubChem CID167792897
Molecular FormulaC20H20BrFN2O5S
Molecular Weight499.36 g/mol
Exact Mass498.03
IUPAC NameN-[1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide
SMILESO=C(c1cc(Br)cc2c1OCCO2)N1CCCC(NS(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C20H20BrFN2O5S/c21-13-9-17(19-18(10-13)28-7-8-29-19)20(25)24-6-2-4-15(12-24)23-30(26,27)16-5-1-3-14(22)11-16/h1,3,5,9-11,15,23H,2,4,6-8,12H2
InChIKeyIHSDYDXOTFABJW-UHFFFAOYSA-N
XLogP2.94
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 95304010
3-fluoro-N-[1-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperidin-3-yl]benzenesulfonamide
CID 120931129
3-fluoro-N-(1-hexa-2,4-dienoylpiperidin-3-yl)benzenesulfonamide
CID 72687865
N-[1-(3-aminocyclohexanecarbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide;hydrochloride
CID 119774617
3-fluoro-N-[1-[1-(3-methylphenyl)cyclobutanecarbonyl]piperidin-3-yl]benzenesulfonamide
CID 138997785
3-fluoro-N-[1-(2-methyl-3-phenylsulfanylpropanoyl)piperidin-3-yl]benzenesulfonamide
CID 86935365
N-[1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 72687849
3-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzenesulfonamide
CID 47958214
2-[3-[(3-fluorophenyl)sulfonylamino]piperidin-1-yl]propanoic acid
CID 119921741
N-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 72687890
N-cyclooctyl-3-fluorobenzenesulfonamide
CID 26948335
3-fluoro-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzenesulfonamide
CID 133269920

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide (CID 167792897) is N-[1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide is O=C(c1cc(Br)cc2c1OCCO2)N1CCCC(NS(=O)(=O)c2cccc(F)c2)C1.
What is the InChIKey of N-[1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide?
The InChIKey is IHSDYDXOTFABJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O5S/c21-13-9-17(19-18(10-13)28-7-8-29-19)20(25)24-6-2-4-15(12-24)23-30(26,27)16-5-1-3-14(22)11-16/h1,3,5,9-11,15,23H,2,4,6-8,12H2.
What are the key properties of N-[1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide?
N-[1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide has a molecular weight of 499.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 167792897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).