2-bromo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(prop-2-enylsulfamoyl)benzamide

C15H20BrN3O4S — CID 9301754

IUPAC2-bromo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1ccc(Br)c(C(=O)NCC(=O)NC(C)C)c1
InChIInChI=1S/C15H20BrN3O4S/c1-4-7-18-24(22,23)11-5-6-13(16)12(8-11)15(21)17-9-14(20)19-10(2)3/h4-6,8,10,18H,1,7,9H2,2-3H3,(H,17,21)(H,19,20)
InChIKeyJQXQQLZOYQMFGK-UHFFFAOYSA-N
MW418.31 g/mol
LogP1.17
Rot. Bonds8

About 2-bromo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(prop-2-enylsulfamoyl)benzamide

2-bromo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(prop-2-enylsulfamoyl)benzamide (PubChem CID 9301754) has the molecular formula C15H20BrN3O4S and a molecular weight of 418.31 g/mol. Its IUPAC name is 2-bromo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(prop-2-enylsulfamoyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(prop-2-enylsulfamoyl)benzamide
PubChem CID9301754
Molecular FormulaC15H20BrN3O4S
Molecular Weight418.31 g/mol
Exact Mass417.04
IUPAC Name2-bromo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1ccc(Br)c(C(=O)NCC(=O)NC(C)C)c1
InChIInChI=1S/C15H20BrN3O4S/c1-4-7-18-24(22,23)11-5-6-13(16)12(8-11)15(21)17-9-14(20)19-10(2)3/h4-6,8,10,18H,1,7,9H2,2-3H3,(H,17,21)(H,19,20)
InChIKeyJQXQQLZOYQMFGK-UHFFFAOYSA-N
XLogP1.17
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-3-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 9189603
propan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate
CID 56543594
5-[(4-fluorophenyl)sulfamoyl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9300111
2-chloro-5-methylsulfonyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 34141661
N-(2-amino-2-oxoethyl)-2-bromo-5-(methylsulfamoyl)benzamide
CID 9296499
2-bromo-5-piperidin-1-ylsulfonyl-N-prop-2-enylbenzamide
CID 9442255
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2676679
2-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-5-sulfamoylbenzamide
CID 39681622
4-bromo-3-(dimethylaminocarbamoyl)-N-(2-methylpropyl)benzenesulfonamide
CID 9180241
2-bromo-5-(2-methoxyethylsulfamoyl)-N-(1-methoxypropan-2-yl)benzamide
CID 43006104
3-bromo-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 2263565
4-bromo-3-ethoxy-N-prop-2-enylbenzenesulfonamide
CID 25252499

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(prop-2-enylsulfamoyl)benzamide?
The IUPAC name of 2-bromo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(prop-2-enylsulfamoyl)benzamide (CID 9301754) is 2-bromo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(prop-2-enylsulfamoyl)benzamide.
What is the SMILES notation for 2-bromo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(prop-2-enylsulfamoyl)benzamide?
The canonical SMILES for 2-bromo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(prop-2-enylsulfamoyl)benzamide is C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)NCC(=O)NC(C)C)c1.
What is the InChIKey of 2-bromo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(prop-2-enylsulfamoyl)benzamide?
The InChIKey is JQXQQLZOYQMFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O4S/c1-4-7-18-24(22,23)11-5-6-13(16)12(8-11)15(21)17-9-14(20)19-10(2)3/h4-6,8,10,18H,1,7,9H2,2-3H3,(H,17,21)(H,19,20).
What are the key properties of 2-bromo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(prop-2-enylsulfamoyl)benzamide?
2-bromo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(prop-2-enylsulfamoyl)benzamide has a molecular weight of 418.31 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-(prop-2-enylsulfamoyl)benzamide is sourced from PubChem (CID 9301754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).