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

C24H30BrN3O5S2 — CID 43885234

IUPAC1-[(4-bromophenyl)methylsulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C24H30BrN3O5S2/c25-21-6-4-19(5-7-21)18-34(30,31)27-16-12-20(13-17-27)24(29)26-22-8-10-23(11-9-22)35(32,33)28-14-2-1-3-15-28/h4-11,20H,1-3,12-18H2,(H,26,29)
InChIKeyMTMNJYCTUTYYMU-UHFFFAOYSA-N
MW584.56 g/mol
LogP3.80
Rot. Bonds7

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

1-[(4-bromophenyl)methylsulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide (PubChem CID 43885234) has the molecular formula C24H30BrN3O5S2 and a molecular weight of 584.56 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
PubChem CID43885234
Molecular FormulaC24H30BrN3O5S2
Molecular Weight584.56 g/mol
Exact Mass583.08
IUPAC Name1-[(4-bromophenyl)methylsulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C24H30BrN3O5S2/c25-21-6-4-19(5-7-21)18-34(30,31)27-16-12-20(13-17-27)24(29)26-22-8-10-23(11-9-22)35(32,33)28-14-2-1-3-15-28/h4-11,20H,1-3,12-18H2,(H,26,29)
InChIKeyMTMNJYCTUTYYMU-UHFFFAOYSA-N
XLogP3.80
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 99940101
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)sulfonylpiperidine-4-carboxamide
CID 100798986
N-(4-acetamidophenyl)-1-(4-bromophenyl)sulfonylpiperidine-4-carboxamide
CID 1316590
1-[(4-bromophenyl)methylsulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 46771321
N-(4-bromo-3-chlorophenyl)-1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 43905199
1-[(4-bromophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-4-carboxamide
CID 43876150
1-[(4-bromophenyl)methylsulfonyl]-N-(3,4-difluorophenyl)piperidine-4-carboxamide
CID 53284038
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
1-[(4-bromophenyl)methylsulfonyl]-N-(2,6-dichlorophenyl)piperidine-4-carboxamide
CID 30378518
1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)piperidine-4-carboxamide
CID 1327310
(3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 126380948
N-(4-piperidin-1-ylsulfonylphenyl)oxane-4-carboxamide
CID 31962865

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide (CID 43885234) is 1-[(4-bromophenyl)methylsulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
The InChIKey is MTMNJYCTUTYYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O5S2/c25-21-6-4-19(5-7-21)18-34(30,31)27-16-12-20(13-17-27)24(29)26-22-8-10-23(11-9-22)35(32,33)28-14-2-1-3-15-28/h4-11,20H,1-3,12-18H2,(H,26,29).
What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
1-[(4-bromophenyl)methylsulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide has a molecular weight of 584.56 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-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 43885234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).