3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide

C27H21N3O3S — CID 31404296

IUPAC3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c1
InChIInChI=1S/C27H21N3O3S/c1-30(25-13-3-2-4-14-25)34(32,33)26-15-8-10-22(20-26)27(31)29-24-12-7-9-21(19-24)16-17-23-11-5-6-18-28-23/h2-15,18-20H,1H3,(H,29,31)
InChIKeyLQQQWCRUVCLLQF-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.56
Rot. Bonds5

About 3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide

3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide (PubChem CID 31404296) has the molecular formula C27H21N3O3S and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
PubChem CID31404296
Molecular FormulaC27H21N3O3S
Molecular Weight467.55 g/mol
Exact Mass467.13
IUPAC Name3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c1
InChIInChI=1S/C27H21N3O3S/c1-30(25-13-3-2-4-14-25)34(32,33)26-15-8-10-22(20-26)27(31)29-24-12-7-9-21(19-24)16-17-23-11-5-6-18-28-23/h2-15,18-20H,1H3,(H,29,31)
InChIKeyLQQQWCRUVCLLQF-UHFFFAOYSA-N
XLogP4.56
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 46554106
N-(3-hydroxyphenyl)-3-[methyl(phenyl)sulfamoyl]benzamide
CID 78783436
methyl N-methyl-N-[4-[[3-(2-pyridin-2-ylethynyl)phenyl]carbamoyl]phenyl]carbamate
CID 168957709
3-[methyl(phenyl)sulfamoyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 3284690
4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18292955
4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18225707
3-(2,2-dimethylpropanoylamino)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]benzamide
CID 35186261
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2H-benzotriazole-5-carboxamide
CID 25325336
3-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 26591232
N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide
CID 168817074
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-methylsulfanylpyridine-3-carboxamide
CID 4290143
3-[(3-chlorophenyl)-methylsulfamoyl]-N-quinolin-6-ylbenzamide
CID 55784053

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The IUPAC name of 3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide (CID 31404296) is 3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide.
What is the SMILES notation for 3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The canonical SMILES for 3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide is CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c1.
What is the InChIKey of 3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The InChIKey is LQQQWCRUVCLLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3S/c1-30(25-13-3-2-4-14-25)34(32,33)26-15-8-10-22(20-26)27(31)29-24-12-7-9-21(19-24)16-17-23-11-5-6-18-28-23/h2-15,18-20H,1H3,(H,29,31).
What are the key properties of 3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide has a molecular weight of 467.55 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide is sourced from PubChem (CID 31404296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).