1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide

C24H27BrN4O3S — CID 43915483

IUPAC1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
SMILESCc1nccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C24H27BrN4O3S/c1-18-26-12-15-29(18)23-8-4-19(5-9-23)16-27-24(30)21-10-13-28(14-11-21)33(31,32)17-20-2-6-22(25)7-3-20/h2-9,12,15,21H,10-11,13-14,16-17H2,1H3,(H,27,30)
InChIKeyCWKTWLCVVQYQMA-UHFFFAOYSA-N
MW531.48 g/mol
LogP3.80
Rot. Bonds7

About 1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide

1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 43915483) has the molecular formula C24H27BrN4O3S and a molecular weight of 531.48 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID43915483
Molecular FormulaC24H27BrN4O3S
Molecular Weight531.48 g/mol
Exact Mass530.10
IUPAC Name1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
SMILESCc1nccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C24H27BrN4O3S/c1-18-26-12-15-29(18)23-8-4-19(5-9-23)16-27-24(30)21-10-13-28(14-11-21)33(31,32)17-20-2-6-22(25)7-3-20/h2-9,12,15,21H,10-11,13-14,16-17H2,1H3,(H,27,30)
InChIKeyCWKTWLCVVQYQMA-UHFFFAOYSA-N
XLogP3.80
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46778775
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 99957515
1-[(4-chlorophenyl)methylsulfonyl]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 30392834
1-ethylsulfonyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 50945213
1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 30392390
(3S)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95118696
1-[(4-bromophenyl)methylsulfonyl]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidine-4-carboxamide
CID 43907496
1-methyl-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 50874520
1-[(2-chlorophenyl)methylsulfonyl]-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide
CID 28631876
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 43908416
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 53283935
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 46764106

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide (CID 43915483) is 1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide is Cc1nccn1-c1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is CWKTWLCVVQYQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O3S/c1-18-26-12-15-29(18)23-8-4-19(5-9-23)16-27-24(30)21-10-13-28(14-11-21)33(31,32)17-20-2-6-22(25)7-3-20/h2-9,12,15,21H,10-11,13-14,16-17H2,1H3,(H,27,30).
What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide?
1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 531.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfonyl]-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43915483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).