1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide

C13H15BrN2O2S — CID 107020826

IUPAC1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2cc(S)ccc2Br)CC1
InChIInChI=1S/C13H15BrN2O2S/c14-11-2-1-9(19)7-10(11)13(18)16-5-3-8(4-6-16)12(15)17/h1-2,7-8,19H,3-6H2,(H2,15,17)
InChIKeyYAXSLWACRUCFIL-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.08
Rot. Bonds2

About 1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide

1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide (PubChem CID 107020826) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide
PubChem CID107020826
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2cc(S)ccc2Br)CC1
InChIInChI=1S/C13H15BrN2O2S/c14-11-2-1-9(19)7-10(11)13(18)16-5-3-8(4-6-16)12(15)17/h1-2,7-8,19H,3-6H2,(H2,15,17)
InChIKeyYAXSLWACRUCFIL-UHFFFAOYSA-N
XLogP2.08
TPSA63.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-5-methylbenzoyl)piperidine-4-carboxamide
CID 80948959
(2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 107022638
(2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 107024684
1-(2,5-dibromobenzoyl)pyrrolidine-3-carboxamide
CID 104919326
1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide
CID 114082529
(2-bromo-5-sulfanylphenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
CID 107029385
(2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 107030318
(3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone
CID 107023960
1-(4-bromo-3-chlorobenzoyl)piperidine-4-carboxamide
CID 80948574
1-(4-bromo-2-hydroxybenzoyl)piperidine-4-carboxamide
CID 47080579
1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxamide
CID 24699357
(2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107029315

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide (CID 107020826) is 1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)c2cc(S)ccc2Br)CC1.
What is the InChIKey of 1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide?
The InChIKey is YAXSLWACRUCFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c14-11-2-1-9(19)7-10(11)13(18)16-5-3-8(4-6-16)12(15)17/h1-2,7-8,19H,3-6H2,(H2,15,17).
What are the key properties of 1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide?
1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide has a molecular weight of 343.25 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 107020826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).