4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid

C28H39N3O5S — CID 135328878

IUPAC4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CCN3CC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C28H39N3O5S/c1-4-21-5-7-23(8-6-21)31(18-20(2)3)37(35,36)24-9-10-26-25(17-24)27(32)13-16-30(26)19-22-11-14-29(15-12-22)28(33)34/h5-10,17,20,22,27,32H,4,11-16,18-19H2,1-3H3,(H,33,34)
InChIKeyFIRJJTPCSPWHRN-UHFFFAOYSA-N
MW529.70 g/mol
LogP4.73
Rot. Bonds8

About 4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid

4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid (PubChem CID 135328878) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is 4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid
PubChem CID135328878
Molecular FormulaC28H39N3O5S
Molecular Weight529.70 g/mol
Exact Mass529.26
IUPAC Name4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CCN3CC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C28H39N3O5S/c1-4-21-5-7-23(8-6-21)31(18-20(2)3)37(35,36)24-9-10-26-25(17-24)27(32)13-16-30(26)19-22-11-14-29(15-12-22)28(33)34/h5-10,17,20,22,27,32H,4,11-16,18-19H2,1-3H3,(H,33,34)
InChIKeyFIRJJTPCSPWHRN-UHFFFAOYSA-N
XLogP4.73
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

N-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 121420902
1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 121420911
N-(4-ethylphenyl)-4-hydroxy-1-[(3-methyloxetan-3-yl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 121420910
tert-butyl 4-[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]piperidine-1-carboxylate;N-(4-ethylphenyl)-1-[(4-fluorooxan-4-yl)methyl]-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide;N-(4-ethylphenyl)-4-hydroxy-1-[(4-methyloxan-4-yl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 157197513
N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-1-[(3-oxocyclopentyl)methyl]-2,3-dihydroquinoline-6-sulfonamide
CID 149438987
1-[(1-acetylpyrrolidin-3-yl)methyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)indazole-5-sulfonamide
CID 121415690
N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 142380397
2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid
CID 86731598
N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 142380248
N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide
CID 121429420
4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(2-oxaspiro[3.3]heptan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid
CID 172753131
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 135134029

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid (CID 135328878) is 4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid is CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CCN3CC2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid?
The InChIKey is FIRJJTPCSPWHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-4-21-5-7-23(8-6-21)31(18-20(2)3)37(35,36)24-9-10-26-25(17-24)27(32)13-16-30(26)19-22-11-14-29(15-12-22)28(33)34/h5-10,17,20,22,27,32H,4,11-16,18-19H2,1-3H3,(H,33,34).
What are the key properties of 4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid?
4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid has a molecular weight of 529.70 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 135328878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).