1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide

C18H25BrN2O3S2 — CID 3317218

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C18H25BrN2O3S2/c19-16-6-7-17(25-16)26(23,24)21-12-9-15(10-13-21)18(22)20-11-8-14-4-2-1-3-5-14/h4,6-7,15H,1-3,5,8-13H2,(H,20,22)
InChIKeySBHUIPNWSBIHNZ-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.92
Rot. Bonds6

About 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide

1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide (PubChem CID 3317218) has the molecular formula C18H25BrN2O3S2 and a molecular weight of 461.45 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
PubChem CID3317218
Molecular FormulaC18H25BrN2O3S2
Molecular Weight461.45 g/mol
Exact Mass460.05
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C18H25BrN2O3S2/c19-16-6-7-17(25-16)26(23,24)21-12-9-15(10-13-21)18(22)20-11-8-14-4-2-1-3-5-14/h4,6-7,15H,1-3,5,8-13H2,(H,20,22)
InChIKeySBHUIPNWSBIHNZ-UHFFFAOYSA-N
XLogP3.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide (CID 3317218) is 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide is O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is SBHUIPNWSBIHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3S2/c19-16-6-7-17(25-16)26(23,24)21-12-9-15(10-13-21)18(22)20-11-8-14-4-2-1-3-5-14/h4,6-7,15H,1-3,5,8-13H2,(H,20,22).
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide?
1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 461.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 3317218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).