N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide

C27H38N2O6S2 — CID 142380397

IUPACN-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCN(S(C)(=O)=O)CC2)O3)cc1
InChIInChI=1S/C27H38N2O6S2/c1-5-20-6-8-22(9-7-20)29(18-19(2)3)37(33,34)23-10-11-26-24(16-23)25(30)17-27(35-26)21-12-14-28(15-13-21)36(4,31)32/h6-11,16,19,21,25,27,30H,5,12-15,17-18H2,1-4H3
InChIKeyXXIDPJVVMXQKAI-UHFFFAOYSA-N
MW550.74 g/mol
LogP3.96
Rot. Bonds8

About N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide

N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide (PubChem CID 142380397) has the molecular formula C27H38N2O6S2 and a molecular weight of 550.74 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
PubChem CID142380397
Molecular FormulaC27H38N2O6S2
Molecular Weight550.74 g/mol
Exact Mass550.22
IUPAC NameN-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCN(S(C)(=O)=O)CC2)O3)cc1
InChIInChI=1S/C27H38N2O6S2/c1-5-20-6-8-22(9-7-20)29(18-19(2)3)37(33,34)23-10-11-26-24(16-23)25(30)17-27(35-26)21-12-14-28(15-13-21)36(4,31)32/h6-11,16,19,21,25,27,30H,5,12-15,17-18H2,1-4H3
InChIKeyXXIDPJVVMXQKAI-UHFFFAOYSA-N
XLogP3.96
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.74
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 142380248
(2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 166628145
N-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 121420902
[4-hydroxy-2-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-6-yl] N-(4-ethylphenyl)-N-(2-methylpropyl)carbamate
CID 142380400
N-(4-ethylphenyl)-4-hydroxy-1-[(3-methyloxetan-3-yl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 121420910
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-methyl-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-6-amine;methanol
CID 142380327
2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid
CID 86731598
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
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 N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide?
The IUPAC name of N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide (CID 142380397) is N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide is CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCN(S(C)(=O)=O)CC2)O3)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide?
The InChIKey is XXIDPJVVMXQKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O6S2/c1-5-20-6-8-22(9-7-20)29(18-19(2)3)37(33,34)23-10-11-26-24(16-23)25(30)17-27(35-26)21-12-14-28(15-13-21)36(4,31)32/h6-11,16,19,21,25,27,30H,5,12-15,17-18H2,1-4H3.
What are the key properties of N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide?
N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide has a molecular weight of 550.74 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide is sourced from PubChem (CID 142380397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).