N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-sulfonamide

C12H16BrN3O4S — CID 61254678

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-sulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1Br)OCCO2)N1CCNCC1
InChIInChI=1S/C12H16BrN3O4S/c13-9-7-11-12(20-6-5-19-11)8-10(9)15-21(17,18)16-3-1-14-2-4-16/h7-8,14-15H,1-6H2
InChIKeyZPPGOHPLDOZZCA-UHFFFAOYSA-N
MW378.25 g/mol
LogP0.78
Rot. Bonds3

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

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-sulfonamide (PubChem CID 61254678) has the molecular formula C12H16BrN3O4S and a molecular weight of 378.25 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-sulfonamide
PubChem CID61254678
Molecular FormulaC12H16BrN3O4S
Molecular Weight378.25 g/mol
Exact Mass377.00
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-sulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1Br)OCCO2)N1CCNCC1
InChIInChI=1S/C12H16BrN3O4S/c13-9-7-11-12(20-6-5-19-11)8-10(9)15-21(17,18)16-3-1-14-2-4-16/h7-8,14-15H,1-6H2
InChIKeyZPPGOHPLDOZZCA-UHFFFAOYSA-N
XLogP0.78
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine;hydrochloride
CID 2758366
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)benzenesulfonamide
CID 17477626
N-[4-bromo-2-(trifluoromethyl)phenyl]piperazine-1-sulfonamide
CID 60790640
N-(2,4-dimethylphenyl)piperazine-1-sulfonamide
CID 28775571
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
CID 43362279
2-(piperazin-1-ylsulfonylamino)benzoic acid
CID 61251958
N-(3-fluoro-5-methylphenyl)piperazine-1-sulfonamide
CID 79049509
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 26964949
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 26964948
N-(1H-indazol-4-yl)piperazine-1-sulfonamide
CID 61254561
N-(2-bromo-4-fluorophenyl)pyrrolidine-1-sulfonamide
CID 28939191
N-(1-methylpyrazol-4-yl)piperazine-1-sulfonamide
CID 43535244

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-sulfonamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-sulfonamide (CID 61254678) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-sulfonamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-sulfonamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-sulfonamide is O=S(=O)(Nc1cc2c(cc1Br)OCCO2)N1CCNCC1.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-sulfonamide?
The InChIKey is ZPPGOHPLDOZZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4S/c13-9-7-11-12(20-6-5-19-11)8-10(9)15-21(17,18)16-3-1-14-2-4-16/h7-8,14-15H,1-6H2.
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-sulfonamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-sulfonamide has a molecular weight of 378.25 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)piperazine-1-sulfonamide is sourced from PubChem (CID 61254678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).