6-[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide

C24H25ClF3N5O3S — CID 153367483

About 6-[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide

6-[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide (PubChem CID 153367483) has the molecular formula C24H25ClF3N5O3S and a molecular weight of 556.01 g/mol. Its IUPAC name is 6-[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide
• PubChem CID: 153367483
• Molecular Formula: C24H25ClF3N5O3S
• Molecular Weight: 556.01 g/mol
• Exact Mass: 555.13
• IUPAC Name: 6-[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide
• SMILES: CN(C)[C@H]1C[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)CC[C@@H]1Oc1ccc(S(=O)(=O)Nc2ccncn2)cn1
• InChI: InChI=1S/C24H25ClF3N5O3S/c1-33(2)20-12-16(15-3-6-19(25)18(11-15)24(26,27)28)4-7-21(20)36-23-8-5-17(13-30-23)37(34,35)32-22-9-10-29-14-31-22/h3,5-6,8-11,13-14,16,20-21H,4,7,12H2,1-2H3,(H,29,31,32)/t16-,20-,21-/m0/s1
• InChIKey: QRSDNDMEJWDJEJ-NDXORKPFSA-N
• XLogP: 4.99
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.01
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide?

The IUPAC name of 6-[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide (CID 153367483) is 6-[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide.

What is the SMILES notation for 6-[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide?

The canonical SMILES for 6-[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide is CN(C)[C@H]1C[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)CC[C@@H]1Oc1ccc(S(=O)(=O)Nc2ccncn2)cn1.

What is the InChIKey of 6-[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide?

The InChIKey is QRSDNDMEJWDJEJ-NDXORKPFSA-N. The full InChI is InChI=1S/C24H25ClF3N5O3S/c1-33(2)20-12-16(15-3-6-19(25)18(11-15)24(26,27)28)4-7-21(20)36-23-8-5-17(13-30-23)37(34,35)32-22-9-10-29-14-31-22/h3,5-6,8-11,13-14,16,20-21H,4,7,12H2,1-2H3,(H,29,31,32)/t16-,20-,21-/m0/s1.

What are the key properties of 6-[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide?

6-[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide has a molecular weight of 556.01 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,2S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2-(dimethylamino)cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 153367483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).