N-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide

C28H39NO5S — CID 171358730

IUPACN-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c3c2CCCC3O)cc1
InChIInChI=1S/C28H39NO5S/c1-4-21-8-10-23(11-9-21)29(18-20(2)3)35(31,32)27-13-12-26(28-24(27)6-5-7-25(28)30)34-19-22-14-16-33-17-15-22/h8-13,20,22,25,30H,4-7,14-19H2,1-3H3
InChIKeyVEPGRLYARBWHBR-UHFFFAOYSA-N
MW501.69 g/mol
LogP5.28
Rot. Bonds9

About N-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide

N-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide (PubChem CID 171358730) has the molecular formula C28H39NO5S and a molecular weight of 501.69 g/mol. Its IUPAC name is N-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
PubChem CID171358730
Molecular FormulaC28H39NO5S
Molecular Weight501.69 g/mol
Exact Mass501.25
IUPAC NameN-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c3c2CCCC3O)cc1
InChIInChI=1S/C28H39NO5S/c1-4-21-8-10-23(11-9-21)29(18-20(2)3)35(31,32)27-13-12-26(28-24(27)6-5-7-25(28)30)34-19-22-14-16-33-17-15-22/h8-13,20,22,25,30H,4-7,14-19H2,1-3H3
InChIKeyVEPGRLYARBWHBR-UHFFFAOYSA-N
XLogP5.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.69
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide
CID 175332334
N-(1-benzothiophen-2-yl)-1-hydroxy-N-(2-methylpropyl)-7-(oxan-4-ylmethoxy)-2,3-dihydro-1H-indene-4-sulfonamide
CID 175332316
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 121429520
3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 137445853
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 134607306
N-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide
CID 138741421
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide
CID 121414086
N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 142380248
4-[[(Z)-ethylideneamino]-(oxolan-3-ylmethyl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 137446211
N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide
CID 121429420
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 135134029
(2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 166628145

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide?
The IUPAC name of N-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide (CID 171358730) is N-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide is CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c3c2CCCC3O)cc1.
What is the InChIKey of N-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide?
The InChIKey is VEPGRLYARBWHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO5S/c1-4-21-8-10-23(11-9-21)29(18-20(2)3)35(31,32)27-13-12-26(28-24(27)6-5-7-25(28)30)34-19-22-14-16-33-17-15-22/h8-13,20,22,25,30H,4-7,14-19H2,1-3H3.
What are the key properties of N-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide?
N-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide has a molecular weight of 501.69 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide is sourced from PubChem (CID 171358730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).