4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C24H24F3N3O3S2 — CID 145406758

About 4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 145406758) has the molecular formula C24H24F3N3O3S2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
• PubChem CID: 145406758
• Molecular Formula: C24H24F3N3O3S2
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.12
• IUPAC Name: 4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
• SMILES: CN(C)[C@@H]1CCC=C(c2ccc(F)cc2)C1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1F
• InChI: InChI=1S/C24H24F3N3O3S2/c1-30(2)21-5-3-4-17(15-6-8-16(25)9-7-15)18(21)12-33-22-10-20(27)23(11-19(22)26)35(31,32)29-24-13-34-14-28-24/h4,6-11,13-14,18,21,29H,3,5,12H2,1-2H3/t18?,21-/m1/s1
• InChIKey: GGHODPCNSUGZGY-BDPMCISCSA-N
• XLogP: 5.16
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The IUPAC name of 4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 145406758) is 4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

What is the SMILES notation for 4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The canonical SMILES for 4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is CN(C)[C@@H]1CCC=C(c2ccc(F)cc2)C1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1F.

What is the InChIKey of 4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The InChIKey is GGHODPCNSUGZGY-BDPMCISCSA-N. The full InChI is InChI=1S/C24H24F3N3O3S2/c1-30(2)21-5-3-4-17(15-6-8-16(25)9-7-15)18(21)12-33-22-10-20(27)23(11-19(22)26)35(31,32)29-24-13-34-14-28-24/h4,6-11,13-14,18,21,29H,3,5,12H2,1-2H3/t18?,21-/m1/s1.

What are the key properties of 4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?

4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 523.60 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 145406758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).