3-bromo-N-(2-methylprop-2-enyl)-5-sulfamoylbenzamide

C11H13BrN2O3S — CID 114618251

IUPAC3-bromo-N-(2-methylprop-2-enyl)-5-sulfamoylbenzamide
SMILESC=C(C)CNC(=O)c1cc(Br)cc(S(N)(=O)=O)c1
InChIInChI=1S/C11H13BrN2O3S/c1-7(2)6-14-11(15)8-3-9(12)5-10(4-8)18(13,16)17/h3-5H,1,6H2,2H3,(H,14,15)(H2,13,16,17)
InChIKeyDWCYIBLRHIVTAG-UHFFFAOYSA-N
MW333.21 g/mol
LogP1.40
Rot. Bonds4

About 3-bromo-N-(2-methylprop-2-enyl)-5-sulfamoylbenzamide

3-bromo-N-(2-methylprop-2-enyl)-5-sulfamoylbenzamide (PubChem CID 114618251) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is 3-bromo-N-(2-methylprop-2-enyl)-5-sulfamoylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-methylprop-2-enyl)-5-sulfamoylbenzamide
PubChem CID114618251
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name3-bromo-N-(2-methylprop-2-enyl)-5-sulfamoylbenzamide
SMILESC=C(C)CNC(=O)c1cc(Br)cc(S(N)(=O)=O)c1
InChIInChI=1S/C11H13BrN2O3S/c1-7(2)6-14-11(15)8-3-9(12)5-10(4-8)18(13,16)17/h3-5H,1,6H2,2H3,(H,14,15)(H2,13,16,17)
InChIKeyDWCYIBLRHIVTAG-UHFFFAOYSA-N
XLogP1.40
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(2-methylpropyl)-5-sulfamoylbenzamide
CID 65375571
3-bromo-N-(2-prop-2-enylsulfanylethyl)-5-sulfamoylbenzamide
CID 106432212
3-bromo-N-[(3-methylcyclopentyl)methyl]-5-sulfamoylbenzamide
CID 107414855
3-bromo-N-[(2-methylcyclopentyl)methyl]-5-sulfamoylbenzamide
CID 107420186
5-bromo-N-(2-methylprop-2-enyl)pyridine-3-carboxamide
CID 114617380
2-methoxyethyl 3-bromo-5-sulfamoylbenzoate
CID 65380862
3-bromo-N-ethyl-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 65386871
3-amino-5-fluoro-N-(2-methylprop-2-enyl)benzamide
CID 114614947
3-methoxypropyl 3-bromo-5-sulfamoylbenzoate
CID 65381235
N-(2-bromoprop-2-enyl)-4-sulfamoylbenzamide
CID 47441752
4-(2-methylprop-2-enylcarbamoyl)benzenesulfonyl chloride
CID 114617254
3-bromo-5-methyl-N-(2-oxopropyl)benzamide
CID 104851607

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-methylprop-2-enyl)-5-sulfamoylbenzamide?
The IUPAC name of 3-bromo-N-(2-methylprop-2-enyl)-5-sulfamoylbenzamide (CID 114618251) is 3-bromo-N-(2-methylprop-2-enyl)-5-sulfamoylbenzamide.
What is the SMILES notation for 3-bromo-N-(2-methylprop-2-enyl)-5-sulfamoylbenzamide?
The canonical SMILES for 3-bromo-N-(2-methylprop-2-enyl)-5-sulfamoylbenzamide is C=C(C)CNC(=O)c1cc(Br)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-bromo-N-(2-methylprop-2-enyl)-5-sulfamoylbenzamide?
The InChIKey is DWCYIBLRHIVTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c1-7(2)6-14-11(15)8-3-9(12)5-10(4-8)18(13,16)17/h3-5H,1,6H2,2H3,(H,14,15)(H2,13,16,17).
What are the key properties of 3-bromo-N-(2-methylprop-2-enyl)-5-sulfamoylbenzamide?
3-bromo-N-(2-methylprop-2-enyl)-5-sulfamoylbenzamide has a molecular weight of 333.21 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methylprop-2-enyl)-5-sulfamoylbenzamide is sourced from PubChem (CID 114618251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).