N-(4-bromo-2-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide

C17H15BrN2O3S — CID 46678558

IUPACN-(4-bromo-2-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C17H15BrN2O3S/c1-3-10-19-24(22,23)15-7-4-13(5-8-15)17(21)20-16-9-6-14(18)11-12(16)2/h1,4-9,11,19H,10H2,2H3,(H,20,21)
InChIKeyPHOXYNIQAWDELS-UHFFFAOYSA-N
MW407.29 g/mol
LogP2.92
Rot. Bonds5

About N-(4-bromo-2-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide

N-(4-bromo-2-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 46678558) has the molecular formula C17H15BrN2O3S and a molecular weight of 407.29 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide
PubChem CID46678558
Molecular FormulaC17H15BrN2O3S
Molecular Weight407.29 g/mol
Exact Mass406.00
IUPAC NameN-(4-bromo-2-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C17H15BrN2O3S/c1-3-10-19-24(22,23)15-7-4-13(5-8-15)17(21)20-16-9-6-14(18)11-12(16)2/h1,4-9,11,19H,10H2,2H3,(H,20,21)
InChIKeyPHOXYNIQAWDELS-UHFFFAOYSA-N
XLogP2.92
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-methylphenyl)-4-(phenylsulfamoyl)benzamide
CID 51545693
N-(2-fluorophenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 33314164
N-(3-fluoro-4-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 33314755
N-(4-methyl-2-pyridinyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 51298176
N-(3-acetylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 34833159
N-(3,4-difluorophenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 33314597
N-(4-bromo-2-methylphenyl)-3,4-dimethylbenzamide
CID 789005
N-propan-2-yl-4-(prop-2-ynylsulfamoyl)benzamide
CID 51297855
N-(2-propan-2-yloxyphenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 39498711
4-N-(4-bromo-2-methylphenyl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043990
N-(5-methyl-1,3-thiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 35804829
N-(2,4-dimethylphenyl)-4-(3-methylbutylsulfamoyl)benzamide
CID 109061283

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide (CID 46678558) is N-(4-bromo-2-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C)cc1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is PHOXYNIQAWDELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3S/c1-3-10-19-24(22,23)15-7-4-13(5-8-15)17(21)20-16-9-6-14(18)11-12(16)2/h1,4-9,11,19H,10H2,2H3,(H,20,21).
What are the key properties of N-(4-bromo-2-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide?
N-(4-bromo-2-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 407.29 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 46678558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).