3-[[benzenesulfonyl(methyl)amino]methyl]-2-phenylquinoline-4-carboxylic acid

C24H20N2O4S — CID 70326834

IUPAC3-[[benzenesulfonyl(methyl)amino]methyl]-2-phenylquinoline-4-carboxylic acid
SMILESCN(Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H20N2O4S/c1-26(31(29,30)18-12-6-3-7-13-18)16-20-22(24(27)28)19-14-8-9-15-21(19)25-23(20)17-10-4-2-5-11-17/h2-15H,16H2,1H3,(H,27,28)
InChIKeyKRCKPGUFEIHHLE-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.42
Rot. Bonds6

About 3-[[benzenesulfonyl(methyl)amino]methyl]-2-phenylquinoline-4-carboxylic acid

3-[[benzenesulfonyl(methyl)amino]methyl]-2-phenylquinoline-4-carboxylic acid (PubChem CID 70326834) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-[[benzenesulfonyl(methyl)amino]methyl]-2-phenylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[[benzenesulfonyl(methyl)amino]methyl]-2-phenylquinoline-4-carboxylic acid
PubChem CID70326834
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name3-[[benzenesulfonyl(methyl)amino]methyl]-2-phenylquinoline-4-carboxylic acid
SMILESCN(Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H20N2O4S/c1-26(31(29,30)18-12-6-3-7-13-18)16-20-22(24(27)28)19-14-8-9-15-21(19)25-23(20)17-10-4-2-5-11-17/h2-15H,16H2,1H3,(H,27,28)
InChIKeyKRCKPGUFEIHHLE-UHFFFAOYSA-N
XLogP4.42
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[benzenesulfonyl(methyl)amino]methyl]-2-phenylquinoline-4-carboxylic acid?
The IUPAC name of 3-[[benzenesulfonyl(methyl)amino]methyl]-2-phenylquinoline-4-carboxylic acid (CID 70326834) is 3-[[benzenesulfonyl(methyl)amino]methyl]-2-phenylquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[[benzenesulfonyl(methyl)amino]methyl]-2-phenylquinoline-4-carboxylic acid?
The canonical SMILES for 3-[[benzenesulfonyl(methyl)amino]methyl]-2-phenylquinoline-4-carboxylic acid is CN(Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[[benzenesulfonyl(methyl)amino]methyl]-2-phenylquinoline-4-carboxylic acid?
The InChIKey is KRCKPGUFEIHHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-26(31(29,30)18-12-6-3-7-13-18)16-20-22(24(27)28)19-14-8-9-15-21(19)25-23(20)17-10-4-2-5-11-17/h2-15H,16H2,1H3,(H,27,28).
What are the key properties of 3-[[benzenesulfonyl(methyl)amino]methyl]-2-phenylquinoline-4-carboxylic acid?
3-[[benzenesulfonyl(methyl)amino]methyl]-2-phenylquinoline-4-carboxylic acid has a molecular weight of 432.50 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzenesulfonyl(methyl)amino]methyl]-2-phenylquinoline-4-carboxylic acid is sourced from PubChem (CID 70326834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).