6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium

C24H29N2O4S+ — CID 2151507

IUPAC6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium
SMILESCOc1cc2[nH+]cc(S(=O)(=O)c3ccc(C)cc3)c(N3CCC[C@H](C)C3)c2cc1OC
InChIInChI=1S/C24H28N2O4S/c1-16-7-9-18(10-8-16)31(27,28)23-14-25-20-13-22(30-4)21(29-3)12-19(20)24(23)26-11-5-6-17(2)15-26/h7-10,12-14,17H,5-6,11,15H2,1-4H3/p+1/t17-/m0/s1
InChIKeyOXXSIOGALLVOFM-KRWDZBQOSA-O
MW441.57 g/mol
LogP4.05
Rot. Bonds5

About 6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium

6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium (PubChem CID 2151507) has the molecular formula C24H29N2O4S+ and a molecular weight of 441.57 g/mol. Its IUPAC name is 6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium.

Molecular Properties

Compound Name6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium
PubChem CID2151507
Molecular FormulaC24H29N2O4S+
Molecular Weight441.57 g/mol
Exact Mass441.18
IUPAC Name6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium
SMILESCOc1cc2[nH+]cc(S(=O)(=O)c3ccc(C)cc3)c(N3CCC[C@H](C)C3)c2cc1OC
InChIInChI=1S/C24H28N2O4S/c1-16-7-9-18(10-8-16)31(27,28)23-14-25-20-13-22(30-4)21(29-3)12-19(20)24(23)26-11-5-6-17(2)15-26/h7-10,12-14,17H,5-6,11,15H2,1-4H3/p+1/t17-/m0/s1
InChIKeyOXXSIOGALLVOFM-KRWDZBQOSA-O
XLogP4.05
TPSA69.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium with MolForge

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Related Compounds

6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 2150538
3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 7470603
8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
CID 2141105
4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine
CID 2144810
3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium
CID 2151510
6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium
CID 7184119
4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140979
6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium
CID 2150562
6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)quinoline
CID 18559858
3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium
CID 2140977
4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinoline
CID 16807320
1-[2,4-bis(methylsulfonyl)phenyl]-3-methylpiperidine
CID 17408554

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium?
The IUPAC name of 6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium (CID 2151507) is 6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium.
What is the SMILES notation for 6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium?
The canonical SMILES for 6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium is COc1cc2[nH+]cc(S(=O)(=O)c3ccc(C)cc3)c(N3CCC[C@H](C)C3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium?
The InChIKey is OXXSIOGALLVOFM-KRWDZBQOSA-O. The full InChI is InChI=1S/C24H28N2O4S/c1-16-7-9-18(10-8-16)31(27,28)23-14-25-20-13-22(30-4)21(29-3)12-19(20)24(23)26-11-5-6-17(2)15-26/h7-10,12-14,17H,5-6,11,15H2,1-4H3/p+1/t17-/m0/s1.
What are the key properties of 6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium?
6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium has a molecular weight of 441.57 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium is sourced from PubChem (CID 2151507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).