6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride

C27H29Cl3N4O5S — CID 146056904

IUPAC6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
SMILESCOc1ccccc1N1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4ccccc4)ccc3n2)CC1.Cl.Cl.Cl
InChIInChI=1S/C27H26N4O5S.3ClH/c1-36-25-10-6-5-9-24(25)30-13-15-31(16-14-30)26-18-22(27(32)33)21-17-19(11-12-23(21)28-26)29-37(34,35)20-7-3-2-4-8-20;;;/h2-12,17-18,29H,13-16H2,1H3,(H,32,33);3*1H
InChIKeyFMZGGRHYRCYOJP-UHFFFAOYSA-N
MW627.98 g/mol
LogP5.33
Rot. Bonds7

About 6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride

6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride (PubChem CID 146056904) has the molecular formula C27H29Cl3N4O5S and a molecular weight of 627.98 g/mol. Its IUPAC name is 6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
PubChem CID146056904
Molecular FormulaC27H29Cl3N4O5S
Molecular Weight627.98 g/mol
Exact Mass626.09
IUPAC Name6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
SMILESCOc1ccccc1N1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4ccccc4)ccc3n2)CC1.Cl.Cl.Cl
InChIInChI=1S/C27H26N4O5S.3ClH/c1-36-25-10-6-5-9-24(25)30-13-15-31(16-14-30)26-18-22(27(32)33)21-17-19(11-12-23(21)28-26)29-37(34,35)20-7-3-2-4-8-20;;;/h2-12,17-18,29H,13-16H2,1H3,(H,32,33);3*1H
InChIKeyFMZGGRHYRCYOJP-UHFFFAOYSA-N
XLogP5.33
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.98
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

6-[(4-ethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46298233
6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46298202
6-(benzenesulfonamido)-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50773023
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(4-methoxyphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146056882
2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057000
6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146056959
6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057080
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-[(3-fluorophenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 46298244
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(3-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057125
6-[(4-ethoxyphenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 46298271
6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057104
2-(4-ethylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 50772996

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?
The IUPAC name of 6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride (CID 146056904) is 6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride.
What is the SMILES notation for 6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?
The canonical SMILES for 6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride is COc1ccccc1N1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4ccccc4)ccc3n2)CC1.Cl.Cl.Cl.
What is the InChIKey of 6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?
The InChIKey is FMZGGRHYRCYOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S.3ClH/c1-36-25-10-6-5-9-24(25)30-13-15-31(16-14-30)26-18-22(27(32)33)21-17-19(11-12-23(21)28-26)29-37(34,35)20-7-3-2-4-8-20;;;/h2-12,17-18,29H,13-16H2,1H3,(H,32,33);3*1H.
What are the key properties of 6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride?
6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride has a molecular weight of 627.98 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 146056904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).