N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C25H21ClF3N5O3S2 — CID 169078383

About N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 169078383) has the molecular formula C25H21ClF3N5O3S2 and a molecular weight of 596.06 g/mol. Its IUPAC name is N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• PubChem CID: 169078383
• Molecular Formula: C25H21ClF3N5O3S2
• Molecular Weight: 596.06 g/mol
• Exact Mass: 595.07
• IUPAC Name: N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• SMILES: C[C@@H]1COC[C@@H](C)N1c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Cl)n2)s1
• InChI: InChI=1S/C25H21ClF3N5O3S2/c1-13-11-37-12-14(2)34(13)25-32-21(22(38-25)19-9-10-30-24(26)31-19)15-5-3-8-18(20(15)29)33-39(35,36)23-16(27)6-4-7-17(23)28/h3-10,13-14,33H,11-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: ZCURZLPLBPGDNI-ZIAGYGMSSA-N
• XLogP: 5.75
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.06
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The IUPAC name of N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 169078383) is N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The canonical SMILES for N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is C[C@@H]1COC[C@@H](C)N1c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(Cl)n2)s1.

What is the InChIKey of N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The InChIKey is ZCURZLPLBPGDNI-ZIAGYGMSSA-N. The full InChI is InChI=1S/C25H21ClF3N5O3S2/c1-13-11-37-12-14(2)34(13)25-32-21(22(38-25)19-9-10-30-24(26)31-19)15-5-3-8-18(20(15)29)33-39(35,36)23-16(27)6-4-7-17(23)28/h3-10,13-14,33H,11-12H2,1-2H3/t13-,14-/m1/s1.

What are the key properties of N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 596.06 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-chloropyrimidin-4-yl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 169078383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).