N-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide

C26H36N2O4S — CID 121420902

IUPACN-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CCN3CC2CC(O)C2)cc1
InChIInChI=1S/C26H36N2O4S/c1-4-19-5-7-21(8-6-19)28(16-18(2)3)33(31,32)23-9-10-25-24(15-23)26(30)11-12-27(25)17-20-13-22(29)14-20/h5-10,15,18,20,22,26,29-30H,4,11-14,16-17H2,1-3H3
InChIKeyMWGPARUPDZSGIY-UHFFFAOYSA-N
MW472.65 g/mol
LogP4.11
Rot. Bonds8

About N-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide

N-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide (PubChem CID 121420902) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
PubChem CID121420902
Molecular FormulaC26H36N2O4S
Molecular Weight472.65 g/mol
Exact Mass472.24
IUPAC NameN-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CCN3CC2CC(O)C2)cc1
InChIInChI=1S/C26H36N2O4S/c1-4-19-5-7-21(8-6-19)28(16-18(2)3)33(31,32)23-9-10-25-24(15-23)26(30)11-12-27(25)17-20-13-22(29)14-20/h5-10,15,18,20,22,26,29-30H,4,11-14,16-17H2,1-3H3
InChIKeyMWGPARUPDZSGIY-UHFFFAOYSA-N
XLogP4.11
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid
CID 135328878
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
N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-1-[(3-oxocyclopentyl)methyl]-2,3-dihydroquinoline-6-sulfonamide
CID 149438987
N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 142380397
N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 142380248
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
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)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide
CID 121429420
1-[(1-acetylpyrrolidin-3-yl)methyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)indazole-5-sulfonamide
CID 121415690
2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid
CID 86731598
4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid
CID 172778906

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
The IUPAC name of N-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide (CID 121420902) is N-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide is CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CCN3CC2CC(O)C2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
The InChIKey is MWGPARUPDZSGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-4-19-5-7-21(8-6-19)28(16-18(2)3)33(31,32)23-9-10-25-24(15-23)26(30)11-12-27(25)17-20-13-22(29)14-20/h5-10,15,18,20,22,26,29-30H,4,11-14,16-17H2,1-3H3.
What are the key properties of N-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
N-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide has a molecular weight of 472.65 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide is sourced from PubChem (CID 121420902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).