1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide

C21H29BrN2O3S — CID 43908976

IUPAC1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H29BrN2O3S/c22-20-8-6-18(7-9-20)16-28(26,27)24-14-11-19(12-15-24)21(25)23-13-10-17-4-2-1-3-5-17/h4,6-9,19H,1-3,5,10-16H2,(H,23,25)
InChIKeyIEADDKCIBRBFHD-UHFFFAOYSA-N
MW469.45 g/mol
LogP4.00
Rot. Bonds7

About 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide

1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide (PubChem CID 43908976) has the molecular formula C21H29BrN2O3S and a molecular weight of 469.45 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
PubChem CID43908976
Molecular FormulaC21H29BrN2O3S
Molecular Weight469.45 g/mol
Exact Mass468.11
IUPAC Name1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H29BrN2O3S/c22-20-8-6-18(7-9-20)16-28(26,27)24-14-11-19(12-15-24)21(25)23-13-10-17-4-2-1-3-5-17/h4,6-9,19H,1-3,5,10-16H2,(H,23,25)
InChIKeyIEADDKCIBRBFHD-UHFFFAOYSA-N
XLogP4.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyethylsulfonyl)piperidine-4-carboxamide
CID 110335401
(3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
CID 92641347
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28632134
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 53283935
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 46764106
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 92682266
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(furan-2-yl)propyl]piperidine-4-carboxamide
CID 53283991
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
CID 92683691
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 43876468
1-[(4-bromophenyl)methylsulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 43885234
1-(cyclobutanecarbonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 113003190
N-[2-(cyclohexen-1-yl)ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide
CID 3236723

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide (CID 43908976) is 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide is O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is IEADDKCIBRBFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN2O3S/c22-20-8-6-18(7-9-20)16-28(26,27)24-14-11-19(12-15-24)21(25)23-13-10-17-4-2-1-3-5-17/h4,6-9,19H,1-3,5,10-16H2,(H,23,25).
What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide?
1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 469.45 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfonyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 43908976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).