8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium

C23H25N2O4S+ — CID 2141105

IUPAC8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
SMILESCc1ccc(S(=O)(=O)c2c[nH+]c3cc4c(cc3c2N2CCCCC2)OCCO4)cc1
InChIInChI=1S/C23H24N2O4S/c1-16-5-7-17(8-6-16)30(26,27)22-15-24-19-14-21-20(28-11-12-29-21)13-18(19)23(22)25-9-3-2-4-10-25/h5-8,13-15H,2-4,9-12H2,1H3/p+1
InChIKeyUDUMPNPKDGUGMM-UHFFFAOYSA-O
MW425.53 g/mol
LogP3.56
Rot. Bonds3

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

8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium (PubChem CID 2141105) has the molecular formula C23H25N2O4S+ and a molecular weight of 425.53 g/mol. Its IUPAC name is 8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium.

Molecular Properties

Compound Name8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
PubChem CID2141105
Molecular FormulaC23H25N2O4S+
Molecular Weight425.53 g/mol
Exact Mass425.15
IUPAC Name8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
SMILESCc1ccc(S(=O)(=O)c2c[nH+]c3cc4c(cc3c2N2CCCCC2)OCCO4)cc1
InChIInChI=1S/C23H24N2O4S/c1-16-5-7-17(8-6-16)30(26,27)22-15-24-19-14-21-20(28-11-12-29-21)13-18(19)23(22)25-9-3-2-4-10-25/h5-8,13-15H,2-4,9-12H2,1H3/p+1
InChIKeyUDUMPNPKDGUGMM-UHFFFAOYSA-O
XLogP3.56
TPSA69.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
CID 2137831
4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine
CID 2144810
[8-(azepan-1-yl)-[1,3]dioxolo[4,5-g]quinolin-5-ium-7-yl]-(4-methylphenyl)methanone
CID 2138558
3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium
CID 2140977
4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140979
6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 2151507
6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 2150538
4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140996
3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium
CID 2151510
3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium
CID 7184575
4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140994

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium?
The IUPAC name of 8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium (CID 2141105) is 8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium.
What is the SMILES notation for 8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium?
The canonical SMILES for 8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium is Cc1ccc(S(=O)(=O)c2c[nH+]c3cc4c(cc3c2N2CCCCC2)OCCO4)cc1.
What is the InChIKey of 8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium?
The InChIKey is UDUMPNPKDGUGMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N2O4S/c1-16-5-7-17(8-6-16)30(26,27)22-15-24-19-14-21-20(28-11-12-29-21)13-18(19)23(22)25-9-3-2-4-10-25/h5-8,13-15H,2-4,9-12H2,1H3/p+1.
What are the key properties of 8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium?
8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium has a molecular weight of 425.53 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium is sourced from PubChem (CID 2141105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).