1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfonylpiperazine

C17H19N3O7S2 — CID 25243747

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc[n+]2[O-])CC1
InChIInChI=1S/C17H19N3O7S2/c21-20-6-2-1-3-17(20)29(24,25)19-9-7-18(8-10-19)28(22,23)14-4-5-15-16(13-14)27-12-11-26-15/h1-6,13H,7-12H2
InChIKeyOSHHPTLFAFGHPH-UHFFFAOYSA-N
MW441.49 g/mol
LogP-0.21
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfonylpiperazine

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfonylpiperazine (PubChem CID 25243747) has the molecular formula C17H19N3O7S2 and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfonylpiperazine
PubChem CID25243747
Molecular FormulaC17H19N3O7S2
Molecular Weight441.49 g/mol
Exact Mass441.07
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc[n+]2[O-])CC1
InChIInChI=1S/C17H19N3O7S2/c21-20-6-2-1-3-17(20)29(24,25)19-9-7-18(8-10-19)28(22,23)14-4-5-15-16(13-14)27-12-11-26-15/h1-6,13H,7-12H2
InChIKeyOSHHPTLFAFGHPH-UHFFFAOYSA-N
XLogP-0.21
TPSA120.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(pyridin-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 722533
N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 817443
N-pyridin-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2315879
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(2-pyridinylsulfonyl)piperazine
CID 25243746
4-(2-methoxyphenoxy)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 983975
4-(2-methoxyphenoxy)-N-(3-pyridinyl)benzenesulfonamide
CID 1281364
N-(2-chloro-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2366879
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazine
CID 2999912
6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide
CID 4835234
N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 662272
N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2059863
3-cyclopentyloxy-4-methoxy-N-methylsulfonyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 44322689

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfonylpiperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfonylpiperazine (CID 25243747) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfonylpiperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfonylpiperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfonylpiperazine is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc[n+]2[O-])CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfonylpiperazine?
The InChIKey is OSHHPTLFAFGHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O7S2/c21-20-6-2-1-3-17(20)29(24,25)19-9-7-18(8-10-19)28(22,23)14-4-5-15-16(13-14)27-12-11-26-15/h1-6,13H,7-12H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfonylpiperazine?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfonylpiperazine has a molecular weight of 441.49 g/mol, XLogP of -0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfonylpiperazine is sourced from PubChem (CID 25243747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).