5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-propan-2-yloxyphenyl)benzenesulfonamide

C26H32N2O5S2 — CID 165094980

IUPAC5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
SMILESCOc1ccc(-c2sc(CC(=O)C(C)(C)C)nc2C)cc1S(=O)(=O)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C26H32N2O5S2/c1-16(2)33-20-11-9-19(10-12-20)28-35(30,31)22-14-18(8-13-21(22)32-7)25-17(3)27-24(34-25)15-23(29)26(4,5)6/h8-14,16,28H,15H2,1-7H3
InChIKeyXIMXGWJCJSNKHI-UHFFFAOYSA-N
MW516.69 g/mol
LogP5.87
Rot. Bonds9

About 5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-propan-2-yloxyphenyl)benzenesulfonamide

5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-propan-2-yloxyphenyl)benzenesulfonamide (PubChem CID 165094980) has the molecular formula C26H32N2O5S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-propan-2-yloxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
PubChem CID165094980
Molecular FormulaC26H32N2O5S2
Molecular Weight516.69 g/mol
Exact Mass516.18
IUPAC Name5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
SMILESCOc1ccc(-c2sc(CC(=O)C(C)(C)C)nc2C)cc1S(=O)(=O)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C26H32N2O5S2/c1-16(2)33-20-11-9-19(10-12-20)28-35(30,31)22-14-18(8-13-21(22)32-7)25-17(3)27-24(34-25)15-23(29)26(4,5)6/h8-14,16,28H,15H2,1-7H3
InChIKeyXIMXGWJCJSNKHI-UHFFFAOYSA-N
XLogP5.87
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfonamide;2-methylpropane
CID 165078762
N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 71549649
N-[5-[3-[[4-hydroxy-3-(2-methylpropyl)phenyl]sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 154677931
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
[4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate
CID 71549228
1,1-diethyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 71548661
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
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
5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 89493822

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-propan-2-yloxyphenyl)benzenesulfonamide?
The IUPAC name of 5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-propan-2-yloxyphenyl)benzenesulfonamide (CID 165094980) is 5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-propan-2-yloxyphenyl)benzenesulfonamide.
What is the SMILES notation for 5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-propan-2-yloxyphenyl)benzenesulfonamide?
The canonical SMILES for 5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-propan-2-yloxyphenyl)benzenesulfonamide is COc1ccc(-c2sc(CC(=O)C(C)(C)C)nc2C)cc1S(=O)(=O)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-propan-2-yloxyphenyl)benzenesulfonamide?
The InChIKey is XIMXGWJCJSNKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5S2/c1-16(2)33-20-11-9-19(10-12-20)28-35(30,31)22-14-18(8-13-21(22)32-7)25-17(3)27-24(34-25)15-23(29)26(4,5)6/h8-14,16,28H,15H2,1-7H3.
What are the key properties of 5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-propan-2-yloxyphenyl)benzenesulfonamide?
5-[2-(3,3-dimethyl-2-oxobutyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-propan-2-yloxyphenyl)benzenesulfonamide has a molecular weight of 516.69 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 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]-2-methoxy-N-(4-propan-2-yloxyphenyl)benzenesulfonamide is sourced from PubChem (CID 165094980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).