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

C23H22BrN3O4S — CID 138697787

IUPAC3-[(1R)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@H](C)c1cccc(C#N)c1
InChIInChI=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-/m1/s1
InChIKeyFRVAWAVWFFLFAM-OAHLLOKOSA-N
MW516.42 g/mol
LogP4.37
Rot. Bonds7

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

3-[(1R)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile (PubChem CID 138697787) has the molecular formula C23H22BrN3O4S and a molecular weight of 516.42 g/mol. Its IUPAC name is 3-[(1R)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile
PubChem CID138697787
Molecular FormulaC23H22BrN3O4S
Molecular Weight516.42 g/mol
Exact Mass515.05
IUPAC Name3-[(1R)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@H](C)c1cccc(C#N)c1
InChIInChI=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-/m1/s1
InChIKeyFRVAWAVWFFLFAM-OAHLLOKOSA-N
XLogP4.37
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile?
The IUPAC name of 3-[(1R)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile (CID 138697787) is 3-[(1R)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-[(1R)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 3-[(1R)-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-[(1R)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile?
The InChIKey is FRVAWAVWFFLFAM-OAHLLOKOSA-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-/m1/s1.
What are the key properties of 3-[(1R)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile?
3-[(1R)-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-[(1R)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 138697787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).