2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid

C21H22N4O4S — CID 23497681

IUPAC2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid
SMILESNS(=O)(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)O)CC1
InChIInChI=1S/C21H22N4O4S/c22-30(28,29)25-12-10-24(11-13-25)14-17-19(21(26)27)16-8-4-5-9-18(16)23-20(17)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,26,27)(H2,22,28,29)
InChIKeyHEVDMSZMTNEFFR-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.92
Rot. Bonds5

About 2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid

2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid (PubChem CID 23497681) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid
PubChem CID23497681
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid
SMILESNS(=O)(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)O)CC1
InChIInChI=1S/C21H22N4O4S/c22-30(28,29)25-12-10-24(11-13-25)14-17-19(21(26)27)16-8-4-5-9-18(16)23-20(17)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,26,27)(H2,22,28,29)
InChIKeyHEVDMSZMTNEFFR-UHFFFAOYSA-N
XLogP1.92
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid
CID 23497641
3-[[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid
CID 69437039
N-[(1R)-1-cyclohexylethyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxamide
CID 10165563
3-(methylsulfonylmethyl)-2-phenylquinoline-4-carboxylic acid
CID 59799728
3-[[4-(N-cyano-N'-methylcarbamimidoyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxylic acid
CID 23497708
2-phenylquinoline-3,4-dicarboxylic acid
CID 71341092
methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate
CID 68967980
methyl N-phenyl-N-[[2-phenyl-3-[(4-pyridin-2-ylsulfonylpiperazin-1-yl)methyl]quinoline-4-carbonyl]amino]carbamate
CID 68971676
ethane;3-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid
CID 90730563
methyl N-[[3-[[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
CID 68970022
N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
CID 10303190
3-(morpholin-4-ylmethyl)-2-phenyl-N-(1-phenylethyl)quinoline-4-carboxamide
CID 91406952

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid (CID 23497681) is 2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid is NS(=O)(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)O)CC1.
What is the InChIKey of 2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid?
The InChIKey is HEVDMSZMTNEFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c22-30(28,29)25-12-10-24(11-13-25)14-17-19(21(26)27)16-8-4-5-9-18(16)23-20(17)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,26,27)(H2,22,28,29).
What are the key properties of 2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid?
2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid has a molecular weight of 426.50 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[(4-sulfamoylpiperazin-1-yl)methyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 23497681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).