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

C24H28FN3O3S2 — CID 121452652

IUPAC5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluorophenyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2sc(NCC3CCCCC3)nc2C)cc1S(=O)(=O)Nc1cccc(F)c1
InChIInChI=1S/C24H28FN3O3S2/c1-16-23(32-24(27-16)26-15-17-7-4-3-5-8-17)18-11-12-21(31-2)22(13-18)33(29,30)28-20-10-6-9-19(25)14-20/h6,9-14,17,28H,3-5,7-8,15H2,1-2H3,(H,26,27)
InChIKeyHEHNLCOGWOAWRW-UHFFFAOYSA-N
MW489.64 g/mol
LogP6.06
Rot. Bonds8

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

5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluorophenyl)-2-methoxybenzenesulfonamide (PubChem CID 121452652) has the molecular formula C24H28FN3O3S2 and a molecular weight of 489.64 g/mol. Its IUPAC name is 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluorophenyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluorophenyl)-2-methoxybenzenesulfonamide
PubChem CID121452652
Molecular FormulaC24H28FN3O3S2
Molecular Weight489.64 g/mol
Exact Mass489.16
IUPAC Name5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluorophenyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2sc(NCC3CCCCC3)nc2C)cc1S(=O)(=O)Nc1cccc(F)c1
InChIInChI=1S/C24H28FN3O3S2/c1-16-23(32-24(27-16)26-15-17-7-4-3-5-8-17)18-11-12-21(31-2)22(13-18)33(29,30)28-20-10-6-9-19(25)14-20/h6,9-14,17,28H,3-5,7-8,15H2,1-2H3,(H,26,27)
InChIKeyHEHNLCOGWOAWRW-UHFFFAOYSA-N
XLogP6.06
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 56.06
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-(3-fluorophenyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluorophenyl)-2-methoxybenzenesulfonamide (CID 121452652) is 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluorophenyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluorophenyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluorophenyl)-2-methoxybenzenesulfonamide is COc1ccc(-c2sc(NCC3CCCCC3)nc2C)cc1S(=O)(=O)Nc1cccc(F)c1.
What is the InChIKey of 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluorophenyl)-2-methoxybenzenesulfonamide?
The InChIKey is HEHNLCOGWOAWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3S2/c1-16-23(32-24(27-16)26-15-17-7-4-3-5-8-17)18-11-12-21(31-2)22(13-18)33(29,30)28-20-10-6-9-19(25)14-20/h6,9-14,17,28H,3-5,7-8,15H2,1-2H3,(H,26,27).
What are the key properties of 5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluorophenyl)-2-methoxybenzenesulfonamide?
5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluorophenyl)-2-methoxybenzenesulfonamide has a molecular weight of 489.64 g/mol, XLogP of 6.06, 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-(3-fluorophenyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 121452652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).