1-[(3-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide

C20H22BrClN2O3S — CID 46770098

IUPAC1-[(3-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C20H22BrClN2O3S/c1-14-5-6-18(22)12-19(14)23-20(25)16-7-9-24(10-8-16)28(26,27)13-15-3-2-4-17(21)11-15/h2-6,11-12,16H,7-10,13H2,1H3,(H,23,25)
InChIKeyDFRDSEINMAHRRR-UHFFFAOYSA-N
MW485.83 g/mol
LogP4.59
Rot. Bonds5

About 1-[(3-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide

1-[(3-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide (PubChem CID 46770098) has the molecular formula C20H22BrClN2O3S and a molecular weight of 485.83 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide
PubChem CID46770098
Molecular FormulaC20H22BrClN2O3S
Molecular Weight485.83 g/mol
Exact Mass484.02
IUPAC Name1-[(3-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C20H22BrClN2O3S/c1-14-5-6-18(22)12-19(14)23-20(25)16-7-9-24(10-8-16)28(26,27)13-15-3-2-4-17(21)11-15/h2-6,11-12,16H,7-10,13H2,1H3,(H,23,25)
InChIKeyDFRDSEINMAHRRR-UHFFFAOYSA-N
XLogP4.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.83
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-chloro-2-methylphenyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642541
1-[(4-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 92676894
1-[(3-bromophenyl)methylsulfonyl]-N-(3-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 43910160
1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 43908931
N-(3-chloro-2-methylphenyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642542
N-(4-acetamidophenyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 38013728
1-[(3-bromophenyl)methylsulfonyl]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 99956141
1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide
CID 99939801
1-[(3-chlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-4-carboxamide
CID 92671692
N-(4-chloro-2-methylphenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027098
1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
CID 28565911
1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 28633746

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide (CID 46770098) is 1-[(3-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide is Cc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide?
The InChIKey is DFRDSEINMAHRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClN2O3S/c1-14-5-6-18(22)12-19(14)23-20(25)16-7-9-24(10-8-16)28(26,27)13-15-3-2-4-17(21)11-15/h2-6,11-12,16H,7-10,13H2,1H3,(H,23,25).
What are the key properties of 1-[(3-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide?
1-[(3-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide has a molecular weight of 485.83 g/mol, XLogP of 4.59, 5 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-(5-chloro-2-methylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 46770098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).