4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium

C28H30N3O2S+ — CID 2140996

IUPAC4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium
SMILESCc1ccc(S(=O)(=O)c2c[nH+]c3ccc(C)cc3c2N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H29N3O2S/c1-21-8-11-24(12-9-21)34(32,33)27-19-29-26-13-10-22(2)18-25(26)28(27)31-16-14-30(15-17-31)20-23-6-4-3-5-7-23/h3-13,18-19H,14-17,20H2,1-2H3/p+1
InChIKeyYSLTXZNERSIBEW-UHFFFAOYSA-O
MW472.63 g/mol
LogP4.43
Rot. Bonds5

About 4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium

4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium (PubChem CID 2140996) has the molecular formula C28H30N3O2S+ and a molecular weight of 472.63 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium
PubChem CID2140996
Molecular FormulaC28H30N3O2S+
Molecular Weight472.63 g/mol
Exact Mass472.21
IUPAC Name4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium
SMILESCc1ccc(S(=O)(=O)c2c[nH+]c3ccc(C)cc3c2N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H29N3O2S/c1-21-8-11-24(12-9-21)34(32,33)27-19-29-26-13-10-22(2)18-25(26)28(27)31-16-14-30(15-17-31)20-23-6-4-3-5-7-23/h3-13,18-19H,14-17,20H2,1-2H3/p+1
InChIKeyYSLTXZNERSIBEW-UHFFFAOYSA-O
XLogP4.43
TPSA54.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140994
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
3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium
CID 2138479
3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium
CID 7184575
4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine
CID 2144810
8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
CID 2141105
3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium
CID 2151510
8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
CID 2137831
3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium
CID 2138471
5-(4-benzylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole
CID 1299228
6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 2151507

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium (CID 2140996) is 4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium is Cc1ccc(S(=O)(=O)c2c[nH+]c3ccc(C)cc3c2N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium?
The InChIKey is YSLTXZNERSIBEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29N3O2S/c1-21-8-11-24(12-9-21)34(32,33)27-19-29-26-13-10-22(2)18-25(26)28(27)31-16-14-30(15-17-31)20-23-6-4-3-5-7-23/h3-13,18-19H,14-17,20H2,1-2H3/p+1.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium?
4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium has a molecular weight of 472.63 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium is sourced from PubChem (CID 2140996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).