6-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]quinoline-4-carboxylic acid

C27H33ClN4O4S — CID 98298123

IUPAC6-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc2nc(N3CCN([C@H](C)CC(C)C)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C27H33ClN4O4S/c1-17(2)14-18(3)31-10-12-32(13-11-31)26-16-22(27(33)34)21-15-20(8-9-24(21)29-26)30-37(35,36)25-7-5-6-23(28)19(25)4/h5-9,15-18,30H,10-14H2,1-4H3,(H,33,34)/t18-/m1/s1
InChIKeyHNUGGGWEBPHXCB-GOSISDBHSA-N
MW545.11 g/mol
LogP5.25
Rot. Bonds8

About 6-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]quinoline-4-carboxylic acid

6-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]quinoline-4-carboxylic acid (PubChem CID 98298123) has the molecular formula C27H33ClN4O4S and a molecular weight of 545.11 g/mol. Its IUPAC name is 6-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]quinoline-4-carboxylic acid
PubChem CID98298123
Molecular FormulaC27H33ClN4O4S
Molecular Weight545.11 g/mol
Exact Mass544.19
IUPAC Name6-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1ccc2nc(N3CCN([C@H](C)CC(C)C)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C27H33ClN4O4S/c1-17(2)14-18(3)31-10-12-32(13-11-31)26-16-22(27(33)34)21-15-20(8-9-24(21)29-26)30-37(35,36)25-7-5-6-23(28)19(25)4/h5-9,15-18,30H,10-14H2,1-4H3,(H,33,34)/t18-/m1/s1
InChIKeyHNUGGGWEBPHXCB-GOSISDBHSA-N
XLogP5.25
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.11
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50773038
6-[(2-chlorophenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 46298264
6-[(2-chlorophenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057070
6-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146057082
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2-methylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057055
2-(4-ethylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 50772996
2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057000
6-(benzenesulfonamido)-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50773023
6-[(2,4-dimethylphenyl)sulfonylamino]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146056968
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-[(2,4-dimethylphenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 46298188
6-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46298278
6-[(3-methylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057120

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]quinoline-4-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]quinoline-4-carboxylic acid (CID 98298123) is 6-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]quinoline-4-carboxylic acid is Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc2nc(N3CCN([C@H](C)CC(C)C)CC3)cc(C(=O)O)c2c1.
What is the InChIKey of 6-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]quinoline-4-carboxylic acid?
The InChIKey is HNUGGGWEBPHXCB-GOSISDBHSA-N. The full InChI is InChI=1S/C27H33ClN4O4S/c1-17(2)14-18(3)31-10-12-32(13-11-31)26-16-22(27(33)34)21-15-20(8-9-24(21)29-26)30-37(35,36)25-7-5-6-23(28)19(25)4/h5-9,15-18,30H,10-14H2,1-4H3,(H,33,34)/t18-/m1/s1.
What are the key properties of 6-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]quinoline-4-carboxylic acid?
6-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]quinoline-4-carboxylic acid has a molecular weight of 545.11 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-methylphenyl)sulfonylamino]-2-[4-[(2R)-4-methylpentan-2-yl]piperazin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 98298123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).