1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide

C22H34BrN3O3S — CID 92682266

IUPAC1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C22H34BrN3O3S/c1-18-7-13-25(14-8-18)12-2-11-24-22(27)20-9-15-26(16-10-20)30(28,29)17-19-3-5-21(23)6-4-19/h3-6,18,20H,2,7-17H2,1H3,(H,24,27)
InChIKeyCVHTVCDLNSQXTG-UHFFFAOYSA-N
MW500.50 g/mol
LogP3.23
Rot. Bonds8

About 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide

1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide (PubChem CID 92682266) has the molecular formula C22H34BrN3O3S and a molecular weight of 500.50 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
PubChem CID92682266
Molecular FormulaC22H34BrN3O3S
Molecular Weight500.50 g/mol
Exact Mass499.15
IUPAC Name1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C22H34BrN3O3S/c1-18-7-13-25(14-8-18)12-2-11-24-22(27)20-9-15-26(16-10-20)30(28,29)17-19-3-5-21(23)6-4-19/h3-6,18,20H,2,7-17H2,1H3,(H,24,27)
InChIKeyCVHTVCDLNSQXTG-UHFFFAOYSA-N
XLogP3.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 43876468
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 46764106
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 53283935
1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide
CID 55691039
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 28567688
N-[3-(4-methylpiperidin-1-yl)propyl]-1-propylsulfonylpiperidine-4-carboxamide
CID 4531205
N-[3-(4-methylpiperidin-1-yl)propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 53278198
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28632134
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(furan-2-yl)propyl]piperidine-4-carboxamide
CID 53283991
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 99949522
1-butylsulfonyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperidine-4-carboxamide
CID 55980877
1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 99952977

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide (CID 92682266) is 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide is CC1CCN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The InChIKey is CVHTVCDLNSQXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BrN3O3S/c1-18-7-13-25(14-8-18)12-2-11-24-22(27)20-9-15-26(16-10-20)30(28,29)17-19-3-5-21(23)6-4-19/h3-6,18,20H,2,7-17H2,1H3,(H,24,27).
What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide has a molecular weight of 500.50 g/mol, XLogP of 3.23, 8 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-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 92682266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).