3-bromo-N-(2-prop-2-enylsulfanylethyl)-5-sulfamoylbenzamide

C12H15BrN2O3S2 — CID 106432212

IUPAC3-bromo-N-(2-prop-2-enylsulfanylethyl)-5-sulfamoylbenzamide
SMILESC=CCSCCNC(=O)c1cc(Br)cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H15BrN2O3S2/c1-2-4-19-5-3-15-12(16)9-6-10(13)8-11(7-9)20(14,17)18/h2,6-8H,1,3-5H2,(H,15,16)(H2,14,17,18)
InChIKeyISPJAXKMDOBPNM-UHFFFAOYSA-N
MW379.30 g/mol
LogP1.75
Rot. Bonds7

About 3-bromo-N-(2-prop-2-enylsulfanylethyl)-5-sulfamoylbenzamide

3-bromo-N-(2-prop-2-enylsulfanylethyl)-5-sulfamoylbenzamide (PubChem CID 106432212) has the molecular formula C12H15BrN2O3S2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 3-bromo-N-(2-prop-2-enylsulfanylethyl)-5-sulfamoylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-prop-2-enylsulfanylethyl)-5-sulfamoylbenzamide
PubChem CID106432212
Molecular FormulaC12H15BrN2O3S2
Molecular Weight379.30 g/mol
Exact Mass377.97
IUPAC Name3-bromo-N-(2-prop-2-enylsulfanylethyl)-5-sulfamoylbenzamide
SMILESC=CCSCCNC(=O)c1cc(Br)cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H15BrN2O3S2/c1-2-4-19-5-3-15-12(16)9-6-10(13)8-11(7-9)20(14,17)18/h2,6-8H,1,3-5H2,(H,15,16)(H2,14,17,18)
InChIKeyISPJAXKMDOBPNM-UHFFFAOYSA-N
XLogP1.75
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-fluoro-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425062
3-bromo-N-(2-methylprop-2-enyl)-5-sulfamoylbenzamide
CID 114618251
3-bromo-N-(2-methylpropyl)-5-sulfamoylbenzamide
CID 65375571
3,4-dihydroxy-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 103956768
3-hydroxy-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 113358445
3-amino-5-fluoro-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 114187122
2-bromo-N-(2-prop-2-enylsulfanylethyl)furan-3-carboxamide
CID 106898564
3-methyl-N-pent-4-enyl-5-sulfamoylbenzamide
CID 114265071
N-(2-prop-2-enylsulfanylethyl)-3-sulfanylbenzamide
CID 106433477
5-amino-2,4-dimethyl-N-(2-prop-2-enylsulfanylethyl)benzamide
CID 106425136
3-bromo-N-[(3-methylcyclopentyl)methyl]-5-sulfamoylbenzamide
CID 107414855
3-bromo-N-[(2-methylcyclopentyl)methyl]-5-sulfamoylbenzamide
CID 107420186

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-prop-2-enylsulfanylethyl)-5-sulfamoylbenzamide?
The IUPAC name of 3-bromo-N-(2-prop-2-enylsulfanylethyl)-5-sulfamoylbenzamide (CID 106432212) is 3-bromo-N-(2-prop-2-enylsulfanylethyl)-5-sulfamoylbenzamide.
What is the SMILES notation for 3-bromo-N-(2-prop-2-enylsulfanylethyl)-5-sulfamoylbenzamide?
The canonical SMILES for 3-bromo-N-(2-prop-2-enylsulfanylethyl)-5-sulfamoylbenzamide is C=CCSCCNC(=O)c1cc(Br)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-bromo-N-(2-prop-2-enylsulfanylethyl)-5-sulfamoylbenzamide?
The InChIKey is ISPJAXKMDOBPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S2/c1-2-4-19-5-3-15-12(16)9-6-10(13)8-11(7-9)20(14,17)18/h2,6-8H,1,3-5H2,(H,15,16)(H2,14,17,18).
What are the key properties of 3-bromo-N-(2-prop-2-enylsulfanylethyl)-5-sulfamoylbenzamide?
3-bromo-N-(2-prop-2-enylsulfanylethyl)-5-sulfamoylbenzamide has a molecular weight of 379.30 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-prop-2-enylsulfanylethyl)-5-sulfamoylbenzamide is sourced from PubChem (CID 106432212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).