1-(4-bromophenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-4-carboxamide

C23H23BrN4O4S — CID 136876982

IUPAC1-(4-bromophenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-4-carboxamide
SMILESCc1cc(=O)[nH]c(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c2)n1
InChIInChI=1S/C23H23BrN4O4S/c1-15-13-21(29)27-22(25-15)17-3-2-4-19(14-17)26-23(30)16-9-11-28(12-10-16)33(31,32)20-7-5-18(24)6-8-20/h2-8,13-14,16H,9-12H2,1H3,(H,26,30)(H,25,27,29)
InChIKeyPSTBGMVWBWHZFH-UHFFFAOYSA-N
MW531.43 g/mol
LogP3.55
Rot. Bonds5

About 1-(4-bromophenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-4-carboxamide

1-(4-bromophenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-4-carboxamide (PubChem CID 136876982) has the molecular formula C23H23BrN4O4S and a molecular weight of 531.43 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-4-carboxamide
PubChem CID136876982
Molecular FormulaC23H23BrN4O4S
Molecular Weight531.43 g/mol
Exact Mass530.06
IUPAC Name1-(4-bromophenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-4-carboxamide
SMILESCc1cc(=O)[nH]c(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c2)n1
InChIInChI=1S/C23H23BrN4O4S/c1-15-13-21(29)27-22(25-15)17-3-2-4-19(14-17)26-23(30)16-9-11-28(12-10-16)33(31,32)20-7-5-18(24)6-8-20/h2-8,13-14,16H,9-12H2,1H3,(H,26,30)(H,25,27,29)
InChIKeyPSTBGMVWBWHZFH-UHFFFAOYSA-N
XLogP3.55
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohexanecarboxamide
CID 136734003
N-(3-acetylphenyl)-1-(4-bromophenyl)sulfonylpiperidine-4-carboxamide
CID 1327585
1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)piperidine-4-carboxamide
CID 1327310
1-(4-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperidine-4-carboxamide
CID 1078408
(6S)-3-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 136833032
2-hydroxy-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclopentane-1-carboxamide
CID 136741983
N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-(2-methyl-4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 136818212
N-(4-acetamidophenyl)-1-(4-bromophenyl)sulfonylpiperidine-4-carboxamide
CID 1316590
(3S)-1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-3-carboxamide
CID 137168988
N-(3-bromophenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26914002
cis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 136887824
1-(3,4-difluorophenyl)sulfonyl-N-(3-methylphenyl)piperidine-4-carboxamide
CID 26914170

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-4-carboxamide (CID 136876982) is 1-(4-bromophenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-4-carboxamide is Cc1cc(=O)[nH]c(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c2)n1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is PSTBGMVWBWHZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O4S/c1-15-13-21(29)27-22(25-15)17-3-2-4-19(14-17)26-23(30)16-9-11-28(12-10-16)33(31,32)20-7-5-18(24)6-8-20/h2-8,13-14,16H,9-12H2,1H3,(H,26,30)(H,25,27,29).
What are the key properties of 1-(4-bromophenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-4-carboxamide?
1-(4-bromophenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 531.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 136876982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).