5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluoro-3-methylphenyl)-2-methoxybenzenesulfonamide

C25H30FN3O3S2 — CID 121452598

IUPAC5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluoro-3-methylphenyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2sc(NCC3CCCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(F)c(C)c1
InChIInChI=1S/C25H30FN3O3S2/c1-16-13-20(10-11-21(16)26)29-34(30,31)23-14-19(9-12-22(23)32-3)24-17(2)28-25(33-24)27-15-18-7-5-4-6-8-18/h9-14,18,29H,4-8,15H2,1-3H3,(H,27,28)
InChIKeyRXTXUIFGJSYZMK-UHFFFAOYSA-N
MW503.67 g/mol
LogP6.37
Rot. Bonds8

About 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluoro-3-methylphenyl)-2-methoxybenzenesulfonamide

5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluoro-3-methylphenyl)-2-methoxybenzenesulfonamide (PubChem CID 121452598) has the molecular formula C25H30FN3O3S2 and a molecular weight of 503.67 g/mol. Its IUPAC name is 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluoro-3-methylphenyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluoro-3-methylphenyl)-2-methoxybenzenesulfonamide
PubChem CID121452598
Molecular FormulaC25H30FN3O3S2
Molecular Weight503.67 g/mol
Exact Mass503.17
IUPAC Name5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluoro-3-methylphenyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2sc(NCC3CCCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(F)c(C)c1
InChIInChI=1S/C25H30FN3O3S2/c1-16-13-20(10-11-21(16)26)29-34(30,31)23-14-19(9-12-22(23)32-3)24-17(2)28-25(33-24)27-15-18-7-5-4-6-8-18/h9-14,18,29H,4-8,15H2,1-3H3,(H,27,28)
InChIKeyRXTXUIFGJSYZMK-UHFFFAOYSA-N
XLogP6.37
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluoro-3-methylphenyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluoro-3-methylphenyl)-2-methoxybenzenesulfonamide (CID 121452598) is 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluoro-3-methylphenyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluoro-3-methylphenyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluoro-3-methylphenyl)-2-methoxybenzenesulfonamide is COc1ccc(-c2sc(NCC3CCCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(F)c(C)c1.
What is the InChIKey of 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluoro-3-methylphenyl)-2-methoxybenzenesulfonamide?
The InChIKey is RXTXUIFGJSYZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3S2/c1-16-13-20(10-11-21(16)26)29-34(30,31)23-14-19(9-12-22(23)32-3)24-17(2)28-25(33-24)27-15-18-7-5-4-6-8-18/h9-14,18,29H,4-8,15H2,1-3H3,(H,27,28).
What are the key properties of 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluoro-3-methylphenyl)-2-methoxybenzenesulfonamide?
5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluoro-3-methylphenyl)-2-methoxybenzenesulfonamide has a molecular weight of 503.67 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluoro-3-methylphenyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 121452598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).