1-[(3-bromophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide

C20H22BrFN2O3S — CID 53284036

IUPAC1-[(3-bromophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1F)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C20H22BrFN2O3S/c21-18-6-3-4-15(12-18)14-28(26,27)24-10-8-16(9-11-24)20(25)23-13-17-5-1-2-7-19(17)22/h1-7,12,16H,8-11,13-14H2,(H,23,25)
InChIKeyZUFYYBZDFWSJKJ-UHFFFAOYSA-N
MW469.38 g/mol
LogP3.45
Rot. Bonds6

About 1-[(3-bromophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide

1-[(3-bromophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 53284036) has the molecular formula C20H22BrFN2O3S and a molecular weight of 469.38 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID53284036
Molecular FormulaC20H22BrFN2O3S
Molecular Weight469.38 g/mol
Exact Mass468.05
IUPAC Name1-[(3-bromophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1F)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C20H22BrFN2O3S/c21-18-6-3-4-15(12-18)14-28(26,27)24-10-8-16(9-11-24)20(25)23-13-17-5-1-2-7-19(17)22/h1-7,12,16H,8-11,13-14H2,(H,23,25)
InChIKeyZUFYYBZDFWSJKJ-UHFFFAOYSA-N
XLogP3.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-fluorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 28571919
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 53283175
N-(2-benzylsulfanylethyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 99952674
N-(4-acetamidophenyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 38013728
N-[(3-fluorophenyl)methyl]-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 53283629
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46772551
1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92672014
1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide
CID 43876056
azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone
CID 92673835
1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 43908931
1-[(3-bromophenyl)methylsulfonyl]-N-(3-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 43910160
1-[(3-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 46770098

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide (CID 53284036) is 1-[(3-bromophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide is O=C(NCc1ccccc1F)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is ZUFYYBZDFWSJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN2O3S/c21-18-6-3-4-15(12-18)14-28(26,27)24-10-8-16(9-11-24)20(25)23-13-17-5-1-2-7-19(17)22/h1-7,12,16H,8-11,13-14H2,(H,23,25).
What are the key properties of 1-[(3-bromophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide?
1-[(3-bromophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 469.38 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 53284036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).