4-bromo-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide

C19H19BrN2O2S — CID 108550521

IUPAC4-bromo-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(C(=O)c2ccccc2S)CC1)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O2S/c20-14-7-5-13(6-8-14)18(23)21-15-9-11-22(12-10-15)19(24)16-3-1-2-4-17(16)25/h1-8,15,25H,9-12H2,(H,21,23)
InChIKeyTWJBEEHXPZIHOI-UHFFFAOYSA-N
MW419.34 g/mol
LogP3.77
Rot. Bonds3

About 4-bromo-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide

4-bromo-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide (PubChem CID 108550521) has the molecular formula C19H19BrN2O2S and a molecular weight of 419.34 g/mol. Its IUPAC name is 4-bromo-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide
PubChem CID108550521
Molecular FormulaC19H19BrN2O2S
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name4-bromo-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(C(=O)c2ccccc2S)CC1)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O2S/c20-14-7-5-13(6-8-14)18(23)21-15-9-11-22(12-10-15)19(24)16-3-1-2-4-17(16)25/h1-8,15,25H,9-12H2,(H,21,23)
InChIKeyTWJBEEHXPZIHOI-UHFFFAOYSA-N
XLogP3.77
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.77
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

3,4-dimethyl-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide
CID 108557610
N-[1-(4-bromobenzoyl)piperidin-4-yl]-2-hydroxybenzamide
CID 108551354
N-[1-(4-bromobenzoyl)piperidin-4-yl]-2-chlorobenzamide
CID 108550788
N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557309
N-[1-(4-methylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554659
methyl N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]carbamate
CID 108565841
4-bromo-N-[1-(2-methylpropanoyl)piperidin-4-yl]benzamide
CID 32542222
4-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]benzamide
CID 108550518
N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554724
N-[1-(2-bromobenzoyl)piperidin-4-yl]-4-methoxybenzamide
CID 108548886
2,6-dimethoxy-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide
CID 108549795
phenyl N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]carbamate
CID 108565830

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide?
The IUPAC name of 4-bromo-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide (CID 108550521) is 4-bromo-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide?
The canonical SMILES for 4-bromo-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide is O=C(NC1CCN(C(=O)c2ccccc2S)CC1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide?
The InChIKey is TWJBEEHXPZIHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2S/c20-14-7-5-13(6-8-14)18(23)21-15-9-11-22(12-10-15)19(24)16-3-1-2-4-17(16)25/h1-8,15,25H,9-12H2,(H,21,23).
What are the key properties of 4-bromo-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide?
4-bromo-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide has a molecular weight of 419.34 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 108550521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).