[4-(6-bromonaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(2-methylpyrimidin-4-yl)phenyl]methanone

C26H23BrN4O3S — CID 22329726

IUPAC[4-(6-bromonaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(2-methylpyrimidin-4-yl)phenyl]methanone
SMILESCc1nccc(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Br)ccc5c4)CC3)cc2)n1
InChIInChI=1S/C26H23BrN4O3S/c1-18-28-11-10-25(29-18)19-2-4-20(5-3-19)26(32)30-12-14-31(15-13-30)35(33,34)24-9-7-21-16-23(27)8-6-22(21)17-24/h2-11,16-17H,12-15H2,1H3
InChIKeyVIFCIZBQUKYQIU-UHFFFAOYSA-N
MW551.47 g/mol
LogP4.51
Rot. Bonds4

About [4-(6-bromonaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(2-methylpyrimidin-4-yl)phenyl]methanone

[4-(6-bromonaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(2-methylpyrimidin-4-yl)phenyl]methanone (PubChem CID 22329726) has the molecular formula C26H23BrN4O3S and a molecular weight of 551.47 g/mol. Its IUPAC name is [4-(6-bromonaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(2-methylpyrimidin-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(6-bromonaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(2-methylpyrimidin-4-yl)phenyl]methanone
PubChem CID22329726
Molecular FormulaC26H23BrN4O3S
Molecular Weight551.47 g/mol
Exact Mass550.07
IUPAC Name[4-(6-bromonaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(2-methylpyrimidin-4-yl)phenyl]methanone
SMILESCc1nccc(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Br)ccc5c4)CC3)cc2)n1
InChIInChI=1S/C26H23BrN4O3S/c1-18-28-11-10-25(29-18)19-2-4-20(5-3-19)26(32)30-12-14-31(15-13-30)35(33,34)24-9-7-21-16-23(27)8-6-22(21)17-24/h2-11,16-17H,12-15H2,1H3
InChIKeyVIFCIZBQUKYQIU-UHFFFAOYSA-N
XLogP4.51
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(6-bromonaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(2-methylpyrimidin-4-yl)phenyl]methanone?
The IUPAC name of [4-(6-bromonaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(2-methylpyrimidin-4-yl)phenyl]methanone (CID 22329726) is [4-(6-bromonaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(2-methylpyrimidin-4-yl)phenyl]methanone.
What is the SMILES notation for [4-(6-bromonaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(2-methylpyrimidin-4-yl)phenyl]methanone?
The canonical SMILES for [4-(6-bromonaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(2-methylpyrimidin-4-yl)phenyl]methanone is Cc1nccc(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Br)ccc5c4)CC3)cc2)n1.
What is the InChIKey of [4-(6-bromonaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(2-methylpyrimidin-4-yl)phenyl]methanone?
The InChIKey is VIFCIZBQUKYQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O3S/c1-18-28-11-10-25(29-18)19-2-4-20(5-3-19)26(32)30-12-14-31(15-13-30)35(33,34)24-9-7-21-16-23(27)8-6-22(21)17-24/h2-11,16-17H,12-15H2,1H3.
What are the key properties of [4-(6-bromonaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(2-methylpyrimidin-4-yl)phenyl]methanone?
[4-(6-bromonaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(2-methylpyrimidin-4-yl)phenyl]methanone has a molecular weight of 551.47 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-bromonaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(2-methylpyrimidin-4-yl)phenyl]methanone is sourced from PubChem (CID 22329726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).