8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium

C28H29N3O4S+2 — CID 2137831

IUPAC8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
SMILESO=S(=O)(c1ccccc1)c1c[nH+]c2cc3c(cc2c1N1CC[NH+](Cc2ccccc2)CC1)OCCO3
InChIInChI=1S/C28H27N3O4S/c32-36(33,22-9-5-2-6-10-22)27-19-29-24-18-26-25(34-15-16-35-26)17-23(24)28(27)31-13-11-30(12-14-31)20-21-7-3-1-4-8-21/h1-10,17-19H,11-16,20H2/p+2
InChIKeyNBMHMKSZQZAAEO-UHFFFAOYSA-P
MW503.62 g/mol
LogP2.16
Rot. Bonds5

About 8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium

8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium (PubChem CID 2137831) has the molecular formula C28H29N3O4S+2 and a molecular weight of 503.62 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium.

Molecular Properties

Compound Name8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
PubChem CID2137831
Molecular FormulaC28H29N3O4S+2
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
SMILESO=S(=O)(c1ccccc1)c1c[nH+]c2cc3c(cc2c1N1CC[NH+](Cc2ccccc2)CC1)OCCO3
InChIInChI=1S/C28H27N3O4S/c32-36(33,22-9-5-2-6-10-22)27-19-29-24-18-26-25(34-15-16-35-26)17-23(24)28(27)31-13-11-30(12-14-31)20-21-7-3-1-4-8-21/h1-10,17-19H,11-16,20H2/p+2
InChIKeyNBMHMKSZQZAAEO-UHFFFAOYSA-P
XLogP2.16
TPSA74.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium with MolForge

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Related Compounds

3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium
CID 2138479
8-(benzenesulfonyl)-9-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
CID 2137428
8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
CID 2141105
4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140979
3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium
CID 2140977
4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140994
3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium
CID 2138471
4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine
CID 2144810
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium
CID 3439858
(4-benzylpiperazin-4-ium-1-yl)-[(3R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 2375822
8-(benzenesulfonyl)-N,N-diethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine
CID 7184845
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium chloride
CID 18532114

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium?
The IUPAC name of 8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium (CID 2137831) is 8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium.
What is the SMILES notation for 8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium?
The canonical SMILES for 8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium is O=S(=O)(c1ccccc1)c1c[nH+]c2cc3c(cc2c1N1CC[NH+](Cc2ccccc2)CC1)OCCO3.
What is the InChIKey of 8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium?
The InChIKey is NBMHMKSZQZAAEO-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H27N3O4S/c32-36(33,22-9-5-2-6-10-22)27-19-29-24-18-26-25(34-15-16-35-26)17-23(24)28(27)31-13-11-30(12-14-31)20-21-7-3-1-4-8-21/h1-10,17-19H,11-16,20H2/p+2.
What are the key properties of 8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium?
8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium has a molecular weight of 503.62 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium is sourced from PubChem (CID 2137831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).