6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid

C22H23ClN4O4S — CID 50773038

IUPAC6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
SMILESCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4ccccc4Cl)ccc3n2)CC1
InChIInChI=1S/C22H23ClN4O4S/c1-2-26-9-11-27(12-10-26)21-14-17(22(28)29)16-13-15(7-8-19(16)24-21)25-32(30,31)20-6-4-3-5-18(20)23/h3-8,13-14,25H,2,9-12H2,1H3,(H,28,29)
InChIKeyRHECVNVXCMLLOB-UHFFFAOYSA-N
MW474.97 g/mol
LogP3.53
Rot. Bonds6

About 6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid

6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid (PubChem CID 50773038) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
PubChem CID50773038
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
SMILESCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4ccccc4Cl)ccc3n2)CC1
InChIInChI=1S/C22H23ClN4O4S/c1-2-26-9-11-27(12-10-26)21-14-17(22(28)29)16-13-15(7-8-19(16)24-21)25-32(30,31)20-6-4-3-5-18(20)23/h3-8,13-14,25H,2,9-12H2,1H3,(H,28,29)
InChIKeyRHECVNVXCMLLOB-UHFFFAOYSA-N
XLogP3.53
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid?
The IUPAC name of 6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid (CID 50773038) is 6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid is CCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4ccccc4Cl)ccc3n2)CC1.
What is the InChIKey of 6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid?
The InChIKey is RHECVNVXCMLLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-2-26-9-11-27(12-10-26)21-14-17(22(28)29)16-13-15(7-8-19(16)24-21)25-32(30,31)20-6-4-3-5-18(20)23/h3-8,13-14,25H,2,9-12H2,1H3,(H,28,29).
What are the key properties of 6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid?
6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid has a molecular weight of 474.97 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)sulfonylamino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 50773038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).