1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide

C20H23BrN2O4S — CID 46771321

IUPAC1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H23BrN2O4S/c1-27-19-8-6-18(7-9-19)22-20(24)16-10-12-23(13-11-16)28(25,26)14-15-2-4-17(21)5-3-15/h2-9,16H,10-14H2,1H3,(H,22,24)
InChIKeyWKCLMBVQRPXJKR-UHFFFAOYSA-N
MW467.39 g/mol
LogP3.64
Rot. Bonds6

About 1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide

1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide (PubChem CID 46771321) has the molecular formula C20H23BrN2O4S and a molecular weight of 467.39 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
PubChem CID46771321
Molecular FormulaC20H23BrN2O4S
Molecular Weight467.39 g/mol
Exact Mass466.06
IUPAC Name1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H23BrN2O4S/c1-27-19-8-6-18(7-9-19)22-20(24)16-10-12-23(13-11-16)28(25,26)14-15-2-4-17(21)5-3-15/h2-9,16H,10-14H2,1H3,(H,22,24)
InChIKeyWKCLMBVQRPXJKR-UHFFFAOYSA-N
XLogP3.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28632134
1-[(4-bromophenyl)methylsulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 43885234
1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 99940101
1-[(4-bromophenyl)methylsulfonyl]-N-(3,4-difluorophenyl)piperidine-4-carboxamide
CID 53284038
N-(4-bromo-3-chlorophenyl)-1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 43905199
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 53283935
1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 43876150
1-(1-benzylsulfonylpiperidine-4-carbonyl)-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55966869
1-[(4-bromophenyl)methylsulfonyl]-N-(2,6-dichlorophenyl)piperidine-4-carboxamide
CID 30378518
N-(4-acetamidophenyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 38013728
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide
CID 28574893
N-(4-methoxyphenyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 46778377

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide (CID 46771321) is 1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide is COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide?
The InChIKey is WKCLMBVQRPXJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4S/c1-27-19-8-6-18(7-9-19)22-20(24)16-10-12-23(13-11-16)28(25,26)14-15-2-4-17(21)5-3-15/h2-9,16H,10-14H2,1H3,(H,22,24).
What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide?
1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide has a molecular weight of 467.39 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 46771321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).