N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyl-4-propylbenzenesulfonamide

C23H30N2O2S2 — CID 11546482

IUPACN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyl-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)N(C)c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1
InChIInChI=1S/C23H30N2O2S2/c1-3-4-16-5-7-20(8-6-16)29(26,27)25(2)22-24-21(15-28-22)23-12-17-9-18(13-23)11-19(10-17)14-23/h5-8,15,17-19H,3-4,9-14H2,1-2H3
InChIKeyLLURBCWPIAOZPL-UHFFFAOYSA-N
MW430.64 g/mol
LogP5.39
Rot. Bonds6

About N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyl-4-propylbenzenesulfonamide

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyl-4-propylbenzenesulfonamide (PubChem CID 11546482) has the molecular formula C23H30N2O2S2 and a molecular weight of 430.64 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyl-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyl-4-propylbenzenesulfonamide
PubChem CID11546482
Molecular FormulaC23H30N2O2S2
Molecular Weight430.64 g/mol
Exact Mass430.17
IUPAC NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyl-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)N(C)c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1
InChIInChI=1S/C23H30N2O2S2/c1-3-4-16-5-7-20(8-6-16)29(26,27)25(2)22-24-21(15-28-22)23-12-17-9-18(13-23)11-19(10-17)14-23/h5-8,15,17-19H,3-4,9-14H2,1-2H3
InChIKeyLLURBCWPIAOZPL-UHFFFAOYSA-N
XLogP5.39
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminocyclohexyl)-N-methyl-4-propylbenzenesulfonamide
CID 102639359
4-bromo-N-methyl-N-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 110723564
N-methoxy-N-methyl-4-propylbenzenesulfonamide
CID 60660891
4-ethyl-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 110723412
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 11595919
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(dimethylamino)acetamide
CID 42597776
4-(diethylsulfamoyl)-N-[4-[3-(4-methylphenyl)-1-adamantyl]-1,3-thiazol-2-yl]benzamide
CID 3268194
N-methyl-4-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 55136438
N-(1-adamantyl)-4-butylbenzenesulfonamide
CID 19681549
N-ethyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-propylbenzenesulfonamide
CID 173218621
N-(2-bromoethyl)-N-cyclopropyl-4-propylbenzenesulfonamide
CID 80668225
N-iodo-4-propylbenzenesulfonamide
CID 143564822

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyl-4-propylbenzenesulfonamide?
The IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyl-4-propylbenzenesulfonamide (CID 11546482) is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyl-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyl-4-propylbenzenesulfonamide?
The canonical SMILES for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyl-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)N(C)c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1.
What is the InChIKey of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyl-4-propylbenzenesulfonamide?
The InChIKey is LLURBCWPIAOZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S2/c1-3-4-16-5-7-20(8-6-16)29(26,27)25(2)22-24-21(15-28-22)23-12-17-9-18(13-23)11-19(10-17)14-23/h5-8,15,17-19H,3-4,9-14H2,1-2H3.
What are the key properties of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyl-4-propylbenzenesulfonamide?
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyl-4-propylbenzenesulfonamide has a molecular weight of 430.64 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyl-4-propylbenzenesulfonamide is sourced from PubChem (CID 11546482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).