3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile

C23H22BrN3O4S — CID 138697732

About 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile

3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile (PubChem CID 138697732) has the molecular formula C23H22BrN3O4S and a molecular weight of 516.42 g/mol. Its IUPAC name is 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile
• PubChem CID: 138697732
• Molecular Formula: C23H22BrN3O4S
• Molecular Weight: 516.42 g/mol
• Exact Mass: 515.05
• IUPAC Name: 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile
• SMILES: CCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](C)c1cccc(C#N)c1
• InChI: InChI=1S/C23H22BrN3O4S/c1-3-4-8-20-26-22(28)21(32(30,31)19-11-9-18(24)10-12-19)23(29)27(20)15(2)17-7-5-6-16(13-17)14-25/h5-7,9-13,15,28H,3-4,8H2,1-2H3/t15-/m0/s1
• InChIKey: FRVAWAVWFFLFAM-HNNXBMFYSA-N
• XLogP: 4.37
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.42
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile?

The IUPAC name of 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile (CID 138697732) is 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile.

What is the SMILES notation for 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile?

The canonical SMILES for 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile is CCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](C)c1cccc(C#N)c1.

What is the InChIKey of 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile?

The InChIKey is FRVAWAVWFFLFAM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22BrN3O4S/c1-3-4-8-20-26-22(28)21(32(30,31)19-11-9-18(24)10-12-19)23(29)27(20)15(2)17-7-5-6-16(13-17)14-25/h5-7,9-13,15,28H,3-4,8H2,1-2H3/t15-/m0/s1.

What are the key properties of 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile?

3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile has a molecular weight of 516.42 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 138697732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).