4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide

C21H23BrClN5O3S — CID 58890935

About 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide

4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide (PubChem CID 58890935) has the molecular formula C21H23BrClN5O3S and a molecular weight of 540.87 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide
• PubChem CID: 58890935
• Molecular Formula: C21H23BrClN5O3S
• Molecular Weight: 540.87 g/mol
• Exact Mass: 539.04
• IUPAC Name: 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide
• SMILES: C[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2)ncc1Br
• InChI: InChI=1S/C21H23BrClN5O3S/c1-14(13-29)26-20-19(22)12-24-21(28-20)27-17-6-8-18(9-7-17)32(30,31)25-11-10-15-2-4-16(23)5-3-15/h2-9,12,14,25,29H,10-11,13H2,1H3,(H2,24,26,27,28)/t14-/m1/s1
• InChIKey: NJMQSCXETRCMLD-CQSZACIVSA-N
• XLogP: 3.95
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.87
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide?

The IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide (CID 58890935) is 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide.

What is the SMILES notation for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide?

The canonical SMILES for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide is C[C@H](CO)Nc1nc(Nc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2)ncc1Br.

What is the InChIKey of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide?

The InChIKey is NJMQSCXETRCMLD-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23BrClN5O3S/c1-14(13-29)26-20-19(22)12-24-21(28-20)27-17-6-8-18(9-7-17)32(30,31)25-11-10-15-2-4-16(23)5-3-15/h2-9,12,14,25,29H,10-11,13H2,1H3,(H2,24,26,27,28)/t14-/m1/s1.

What are the key properties of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide?

4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide has a molecular weight of 540.87 g/mol, XLogP of 3.95, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 58890935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).