4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide

C13H17BrN2OS — CID 114138158

IUPAC4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide
SMILESCN1CCCC1CNC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H17BrN2OS/c1-16-6-2-3-10(16)8-15-13(17)11-5-4-9(14)7-12(11)18/h4-5,7,10,18H,2-3,6,8H2,1H3,(H,15,17)
InChIKeyTYKPMACORYZZQA-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.56
Rot. Bonds3

About 4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide

4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide (PubChem CID 114138158) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide
PubChem CID114138158
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide
SMILESCN1CCCC1CNC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H17BrN2OS/c1-16-6-2-3-10(16)8-15-13(17)11-5-4-9(14)7-12(11)18/h4-5,7,10,18H,2-3,6,8H2,1H3,(H,15,17)
InChIKeyTYKPMACORYZZQA-UHFFFAOYSA-N
XLogP2.56
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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

2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide
CID 107027005
2-bromo-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 113259158
2-chloro-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide
CID 107027003
2-bromo-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 81110131
2-amino-5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]pyridine-3-carboxamide
CID 114138586
4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide
CID 107020528
4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide
CID 107030755
4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide
CID 107022653
4-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]pyridine-3-carboxamide
CID 103872767
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 47416436
4-amino-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 110473663
2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 114137909

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide (CID 114138158) is 4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide is CN1CCCC1CNC(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide?
The InChIKey is TYKPMACORYZZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-16-6-2-3-10(16)8-15-13(17)11-5-4-9(14)7-12(11)18/h4-5,7,10,18H,2-3,6,8H2,1H3,(H,15,17).
What are the key properties of 4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide?
4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide has a molecular weight of 329.26 g/mol, XLogP of 2.56, 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-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide is sourced from PubChem (CID 114138158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).