4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide

C13H17BrN2OS — CID 107022653

IUPAC4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide
SMILESCN1CCC(NC(=O)c2ccc(Br)cc2S)CC1
InChIInChI=1S/C13H17BrN2OS/c1-16-6-4-10(5-7-16)15-13(17)11-3-2-9(14)8-12(11)18/h2-3,8,10,18H,4-7H2,1H3,(H,15,17)
InChIKeyBSUPGZHOORAAKG-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.56
Rot. Bonds2

About 4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide

4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide (PubChem CID 107022653) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide
PubChem CID107022653
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide
SMILESCN1CCC(NC(=O)c2ccc(Br)cc2S)CC1
InChIInChI=1S/C13H17BrN2OS/c1-16-6-4-10(5-7-16)15-13(17)11-3-2-9(14)8-12(11)18/h2-3,8,10,18H,4-7H2,1H3,(H,15,17)
InChIKeyBSUPGZHOORAAKG-UHFFFAOYSA-N
XLogP2.56
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.56
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

5-bromo-2-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 65306983
4-bromo-N-(4-propylcyclohexyl)-2-sulfanylbenzamide
CID 107025667
4-bromo-N-(1-methyl-2,6-dioxopiperidin-3-yl)-2-sulfanylbenzamide
CID 107031626
2-amino-4-bromo-N-(1-propylpiperidin-4-yl)benzamide
CID 79722366
4-bromo-N-(2,2-dimethylcyclopropyl)-2-sulfanylbenzamide
CID 107027442
4-bromo-N-(2-methylcycloheptyl)-2-sulfanylbenzamide
CID 107031479
2-amino-4-bromo-N-(1-cyclopropylpiperidin-4-yl)benzamide
CID 79720090
4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide
CID 114138158
2,4-dibromo-N-(1-methylpiperidin-3-yl)benzamide
CID 103882624
2-amino-N-(1-methylpiperidin-4-yl)benzamide;dihydrochloride
CID 119946137
N-(1-acetylpiperidin-4-yl)-4-bromo-2-methoxybenzamide
CID 78988011
4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide
CID 107020528

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide (CID 107022653) is 4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide is CN1CCC(NC(=O)c2ccc(Br)cc2S)CC1.
What is the InChIKey of 4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide?
The InChIKey is BSUPGZHOORAAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-16-6-4-10(5-7-16)15-13(17)11-3-2-9(14)8-12(11)18/h2-3,8,10,18H,4-7H2,1H3,(H,15,17).
What are the key properties of 4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide?
4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide has a molecular weight of 329.26 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide is sourced from PubChem (CID 107022653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).