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

C24H24BrN3O4S — CID 138698037

IUPAC3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1
InChIInChI=1S/C24H24BrN3O4S/c1-3-5-9-21-27-23(29)22(33(31,32)19-12-10-18(25)11-13-19)24(30)28(21)20(4-2)17-8-6-7-16(14-17)15-26/h6-8,10-14,20,29H,3-5,9H2,1-2H3/t20-/m0/s1
InChIKeyJYIUDGXJUSZHQV-FQEVSTJZSA-N
MW530.44 g/mol
LogP4.76
Rot. Bonds8

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

3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile (PubChem CID 138698037) has the molecular formula C24H24BrN3O4S and a molecular weight of 530.44 g/mol. Its IUPAC name is 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile
PubChem CID138698037
Molecular FormulaC24H24BrN3O4S
Molecular Weight530.44 g/mol
Exact Mass529.07
IUPAC Name3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1
InChIInChI=1S/C24H24BrN3O4S/c1-3-5-9-21-27-23(29)22(33(31,32)19-12-10-18(25)11-13-19)24(30)28(21)20(4-2)17-8-6-7-16(14-17)15-26/h6-8,10-14,20,29H,3-5,9H2,1-2H3/t20-/m0/s1
InChIKeyJYIUDGXJUSZHQV-FQEVSTJZSA-N
XLogP4.76
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US10508104, Example 216
CID 138697799
US10508104, Example 511
CID 138698157
US10508104, Example 301
CID 138698357
US10508104, Example 130
CID 138697564
US10508104, Example 466
CID 138697630
US10508104, Example 186
CID 138697636
US10508104, Example 493
CID 138697685
US10508104, Example 286
CID 138697714
US10508104, Example 235
CID 138697741
US10508104, Example 492
CID 138697774
US10508104, Example 121
CID 138697787
US10508104, Example 119
CID 138697810

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?
The IUPAC name of 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile (CID 138698037) is 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile.
What is the SMILES notation for 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?
The canonical SMILES for 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile is CCCCc1nc(O)c(S(=O)(=O)c2ccc(Br)cc2)c(=O)n1[C@@H](CC)c1cccc(C#N)c1.
What is the InChIKey of 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?
The InChIKey is JYIUDGXJUSZHQV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24BrN3O4S/c1-3-5-9-21-27-23(29)22(33(31,32)19-12-10-18(25)11-13-19)24(30)28(21)20(4-2)17-8-6-7-16(14-17)15-26/h6-8,10-14,20,29H,3-5,9H2,1-2H3/t20-/m0/s1.
What are the key properties of 3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile?
3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile has a molecular weight of 530.44 g/mol, XLogP of 4.76, 8 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]propyl]benzonitrile is sourced from PubChem (CID 138698037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).