5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfonamide;2-methylpropane

C27H36N2O5S2 — CID 165078762

IUPAC5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfonamide;2-methylpropane
SMILESCC(C)C.COc1ccc(-c2sc(CC(=O)C(C)(C)C)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1
InChIInChI=1S/C23H26N2O5S2.C4H10/c1-14-22(31-21(24-14)13-20(27)23(2,3)4)15-6-11-18(30-5)19(12-15)32(28,29)25-16-7-9-17(26)10-8-16;1-4(2)3/h6-12,25-26H,13H2,1-5H3;4H,1-3H3
InChIKeyUTOKEKKWJDXPJN-UHFFFAOYSA-N
MW532.73 g/mol
LogP6.45
Rot. Bonds7

About 5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfonamide;2-methylpropane

5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfonamide;2-methylpropane (PubChem CID 165078762) has the molecular formula C27H36N2O5S2 and a molecular weight of 532.73 g/mol. Its IUPAC name is 5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfonamide;2-methylpropane.

Molecular Properties

Compound Name5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfonamide;2-methylpropane
PubChem CID165078762
Molecular FormulaC27H36N2O5S2
Molecular Weight532.73 g/mol
Exact Mass532.21
IUPAC Name5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfonamide;2-methylpropane
SMILESCC(C)C.COc1ccc(-c2sc(CC(=O)C(C)(C)C)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1
InChIInChI=1S/C23H26N2O5S2.C4H10/c1-14-22(31-21(24-14)13-20(27)23(2,3)4)15-6-11-18(30-5)19(12-15)32(28,29)25-16-7-9-17(26)10-8-16;1-4(2)3/h6-12,25-26H,13H2,1-5H3;4H,1-3H3
InChIKeyUTOKEKKWJDXPJN-UHFFFAOYSA-N
XLogP6.45
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
CID 165094980
N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 71549649
N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]-2-phenylacetamide
CID 89493780
1-tert-butyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 71548663
1,1-diethyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 71548661
N-[5-[3-[[4-hydroxy-3-(2-methylpropyl)phenyl]sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 154677931
2-(hydroxymethyl)-N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 123508032
N-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 155055805
5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
CID 121452634
[4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate
CID 71549228
N-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide
CID 71548812
5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 89493911

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfonamide;2-methylpropane?
The IUPAC name of 5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfonamide;2-methylpropane (CID 165078762) is 5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfonamide;2-methylpropane.
What is the SMILES notation for 5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfonamide;2-methylpropane?
The canonical SMILES for 5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfonamide;2-methylpropane is CC(C)C.COc1ccc(-c2sc(CC(=O)C(C)(C)C)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1.
What is the InChIKey of 5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfonamide;2-methylpropane?
The InChIKey is UTOKEKKWJDXPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S2.C4H10/c1-14-22(31-21(24-14)13-20(27)23(2,3)4)15-6-11-18(30-5)19(12-15)32(28,29)25-16-7-9-17(26)10-8-16;1-4(2)3/h6-12,25-26H,13H2,1-5H3;4H,1-3H3.
What are the key properties of 5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfonamide;2-methylpropane?
5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfonamide;2-methylpropane has a molecular weight of 532.73 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfonamide;2-methylpropane is sourced from PubChem (CID 165078762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).