5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide

C22H26ClF4N5O2S — CID 134438245

About 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134438245) has the molecular formula C22H26ClF4N5O2S and a molecular weight of 536.00 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 134438245
• Molecular Formula: C22H26ClF4N5O2S
• Molecular Weight: 536.00 g/mol
• Exact Mass: 535.14
• IUPAC Name: 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CC[C@H](C(F)(F)F)C[C@@H]2N2CCCCC2)cc1F
• InChI: InChI=1S/C22H26ClF4N5O2S/c23-15-11-20(35(33,34)31-21-6-7-28-13-29-21)16(24)12-18(15)30-17-5-4-14(22(25,26)27)10-19(17)32-8-2-1-3-9-32/h6-7,11-14,17,19,30H,1-5,8-10H2,(H,28,29,31)/t14-,17-,19-/m0/s1
• InChIKey: UZQYZYWZCCNZIF-FNHZYXHNSA-N
• XLogP: 5.07
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.00
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?

The IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (CID 134438245) is 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?

The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CC[C@H](C(F)(F)F)C[C@@H]2N2CCCCC2)cc1F.

What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?

The InChIKey is UZQYZYWZCCNZIF-FNHZYXHNSA-N. The full InChI is InChI=1S/C22H26ClF4N5O2S/c23-15-11-20(35(33,34)31-21-6-7-28-13-29-21)16(24)12-18(15)30-17-5-4-14(22(25,26)27)10-19(17)32-8-2-1-3-9-32/h6-7,11-14,17,19,30H,1-5,8-10H2,(H,28,29,31)/t14-,17-,19-/m0/s1.

What are the key properties of 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?

5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 536.00 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-piperidin-1-yl-4-(trifluoromethyl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134438245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).