3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[4-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]piperazin-2-yl]methoxy]pyrimidin-2-yl]benzenesulfonamide

C31H36F3N5O4S — CID 167013899

About 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[4-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]piperazin-2-yl]methoxy]pyrimidin-2-yl]benzenesulfonamide

3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[4-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]piperazin-2-yl]methoxy]pyrimidin-2-yl]benzenesulfonamide (PubChem CID 167013899) has the molecular formula C31H36F3N5O4S and a molecular weight of 631.72 g/mol. Its IUPAC name is 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[4-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]piperazin-2-yl]methoxy]pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[4-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]piperazin-2-yl]methoxy]pyrimidin-2-yl]benzenesulfonamide
• PubChem CID: 167013899
• Molecular Formula: C31H36F3N5O4S
• Molecular Weight: 631.72 g/mol
• Exact Mass: 631.24
• IUPAC Name: 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[4-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]piperazin-2-yl]methoxy]pyrimidin-2-yl]benzenesulfonamide
• SMILES: CC(=O)c1cccc(S(=O)(=O)Nc2nc(OCC3CN(CCC4(C(F)(F)F)CC4)CCN3)cc(-c3c(C)cccc3C)n2)c1
• InChI: InChI=1S/C31H36F3N5O4S/c1-20-6-4-7-21(2)28(20)26-17-27(37-29(36-26)38-44(41,42)25-9-5-8-23(16-25)22(3)40)43-19-24-18-39(15-13-35-24)14-12-30(10-11-30)31(32,33)34/h4-9,16-17,24,35H,10-15,18-19H2,1-3H3,(H,36,37,38)
• InChIKey: KOCHFXVYVUHUTA-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.72
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[4-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]piperazin-2-yl]methoxy]pyrimidin-2-yl]benzenesulfonamide?

The IUPAC name of 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[4-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]piperazin-2-yl]methoxy]pyrimidin-2-yl]benzenesulfonamide (CID 167013899) is 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[4-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]piperazin-2-yl]methoxy]pyrimidin-2-yl]benzenesulfonamide.

What is the SMILES notation for 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[4-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]piperazin-2-yl]methoxy]pyrimidin-2-yl]benzenesulfonamide?

The canonical SMILES for 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[4-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]piperazin-2-yl]methoxy]pyrimidin-2-yl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)Nc2nc(OCC3CN(CCC4(C(F)(F)F)CC4)CCN3)cc(-c3c(C)cccc3C)n2)c1.

What is the InChIKey of 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[4-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]piperazin-2-yl]methoxy]pyrimidin-2-yl]benzenesulfonamide?

The InChIKey is KOCHFXVYVUHUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O4S/c1-20-6-4-7-21(2)28(20)26-17-27(37-29(36-26)38-44(41,42)25-9-5-8-23(16-25)22(3)40)43-19-24-18-39(15-13-35-24)14-12-30(10-11-30)31(32,33)34/h4-9,16-17,24,35H,10-15,18-19H2,1-3H3,(H,36,37,38).

What are the key properties of 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[4-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]piperazin-2-yl]methoxy]pyrimidin-2-yl]benzenesulfonamide?

3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[4-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]piperazin-2-yl]methoxy]pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 631.72 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[4-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]piperazin-2-yl]methoxy]pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 167013899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).