4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide

C12H13BrN2O2S — CID 107030755

IUPAC4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide
SMILESO=C1CCC(CNC(=O)c2ccc(Br)cc2S)N1
InChIInChI=1S/C12H13BrN2O2S/c13-7-1-3-9(10(18)5-7)12(17)14-6-8-2-4-11(16)15-8/h1,3,5,8,18H,2,4,6H2,(H,14,17)(H,15,16)
InChIKeyXSHPZGFRGUNPGZ-UHFFFAOYSA-N
MW329.22 g/mol
LogP1.75
Rot. Bonds3

About 4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide

4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide (PubChem CID 107030755) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide
PubChem CID107030755
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide
SMILESO=C1CCC(CNC(=O)c2ccc(Br)cc2S)N1
InChIInChI=1S/C12H13BrN2O2S/c13-7-1-3-9(10(18)5-7)12(17)14-6-8-2-4-11(16)15-8/h1,3,5,8,18H,2,4,6H2,(H,14,17)(H,15,16)
InChIKeyXSHPZGFRGUNPGZ-UHFFFAOYSA-N
XLogP1.75
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 113345292
4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-(trifluoromethyl)benzamide
CID 103925282
3,5-dibromo-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 103908657
2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]-5-sulfanylbenzamide
CID 107030749
4-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbenzamide
CID 114138158
4-bromo-3-hydroxy-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 103873189
3-bromo-5-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 103827007
2-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]-1-benzofuran-7-carboxamide
CID 45182441
4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide
CID 107024007
2-fluoro-3-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 80711647
3-amino-2,5-difluoro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 107121122
4-tert-butyl-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 110732273

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide (CID 107030755) is 4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide is O=C1CCC(CNC(=O)c2ccc(Br)cc2S)N1.
What is the InChIKey of 4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide?
The InChIKey is XSHPZGFRGUNPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c13-7-1-3-9(10(18)5-7)12(17)14-6-8-2-4-11(16)15-8/h1,3,5,8,18H,2,4,6H2,(H,14,17)(H,15,16).
What are the key properties of 4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide?
4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide has a molecular weight of 329.22 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylbenzamide is sourced from PubChem (CID 107030755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).