3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoline-6-carboxylic acid

C21H21N3O4S — CID 141344824

IUPAC3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoline-6-carboxylic acid
SMILESCS(=O)(=O)N1CCN(c2cc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C21H21N3O4S/c1-29(27,28)24-11-9-23(10-12-24)19-14-17-13-16(21(25)26)7-8-18(17)22-20(19)15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,25,26)
InChIKeyWYGDMOBSAUMEMT-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.68
Rot. Bonds4

About 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoline-6-carboxylic acid

3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoline-6-carboxylic acid (PubChem CID 141344824) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoline-6-carboxylic acid
PubChem CID141344824
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoline-6-carboxylic acid
SMILESCS(=O)(=O)N1CCN(c2cc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C21H21N3O4S/c1-29(27,28)24-11-9-23(10-12-24)19-14-17-13-16(21(25)26)7-8-18(17)22-20(19)15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,25,26)
InChIKeyWYGDMOBSAUMEMT-UHFFFAOYSA-N
XLogP2.68
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67042359
3-[4-(4-chlorophenyl)piperidin-1-yl]-2-phenylquinoline-6-carboxylic acid
CID 141344848
2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline
CID 2997171
3-(2-methyl-1,4-diazepin-1-yl)-2-phenylquinoline-6-carboxylic acid
CID 141344383
3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylquinoline-6-carboxylic acid
CID 141344774
2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylic acid
CID 141344444
3-[cyclopropyl(methyl)amino]-2-phenylquinoline-6-carboxylic acid
CID 141344770
3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 90115939
N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide
CID 129245136
2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992112
3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]benzoic acid
CID 136550112
methyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 141344541

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoline-6-carboxylic acid?
The IUPAC name of 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoline-6-carboxylic acid (CID 141344824) is 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoline-6-carboxylic acid.
What is the SMILES notation for 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoline-6-carboxylic acid?
The canonical SMILES for 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoline-6-carboxylic acid is CS(=O)(=O)N1CCN(c2cc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1.
What is the InChIKey of 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoline-6-carboxylic acid?
The InChIKey is WYGDMOBSAUMEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-29(27,28)24-11-9-23(10-12-24)19-14-17-13-16(21(25)26)7-8-18(17)22-20(19)15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,25,26).
What are the key properties of 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoline-6-carboxylic acid?
3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoline-6-carboxylic acid has a molecular weight of 411.48 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoline-6-carboxylic acid is sourced from PubChem (CID 141344824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).