4-bromo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-sulfanylbenzamide

C13H17BrN2O2S — CID 107024860

IUPAC4-bromo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-sulfanylbenzamide
SMILESCCCNC(=O)CN(C)C(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H17BrN2O2S/c1-3-6-15-12(17)8-16(2)13(18)10-5-4-9(14)7-11(10)19/h4-5,7,19H,3,6,8H2,1-2H3,(H,15,17)
InChIKeyXPJPNBQPLSQRJP-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.34
Rot. Bonds5

About 4-bromo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-sulfanylbenzamide

4-bromo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-sulfanylbenzamide (PubChem CID 107024860) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-sulfanylbenzamide
PubChem CID107024860
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name4-bromo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-sulfanylbenzamide
SMILESCCCNC(=O)CN(C)C(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H17BrN2O2S/c1-3-6-15-12(17)8-16(2)13(18)10-5-4-9(14)7-11(10)19/h4-5,7,19H,3,6,8H2,1-2H3,(H,15,17)
InChIKeyXPJPNBQPLSQRJP-UHFFFAOYSA-N
XLogP2.34
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.34
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

4-bromo-N-methyl-N-propyl-2-sulfanylbenzamide
CID 107022449
4-bromo-N-ethyl-N-methyl-2-sulfanylbenzamide
CID 107022327
4-bromo-2-fluoro-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methylbenzamide
CID 51328809
4-bromo-N-[2-(ethylamino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 60956172
4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide
CID 107029984
4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide
CID 107025287
4-bromo-N,N-dibutyl-2-sulfanylbenzamide
CID 107022149
4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide
CID 107020809
N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 60636554
2,4-dibromo-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylbenzamide
CID 103882161
4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide
CID 107019687
3-amino-5-bromo-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N,2-dimethylbenzamide
CID 107872407

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-sulfanylbenzamide (CID 107024860) is 4-bromo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-sulfanylbenzamide is CCCNC(=O)CN(C)C(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-sulfanylbenzamide?
The InChIKey is XPJPNBQPLSQRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-3-6-15-12(17)8-16(2)13(18)10-5-4-9(14)7-11(10)19/h4-5,7,19H,3,6,8H2,1-2H3,(H,15,17).
What are the key properties of 4-bromo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-sulfanylbenzamide?
4-bromo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-sulfanylbenzamide has a molecular weight of 345.26 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-sulfanylbenzamide is sourced from PubChem (CID 107024860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).