3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide

C23H17N3O3S — CID 46554106

IUPAC3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c1
InChIInChI=1S/C23H17N3O3S/c1-2-14-25-30(28,29)22-11-6-8-19(17-22)23(27)26-21-10-5-7-18(16-21)12-13-20-9-3-4-15-24-20/h1,3-11,15-17,25H,14H2,(H,26,27)
InChIKeyAIDQKUCZVPRPTF-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.65
Rot. Bonds5

About 3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide

3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide (PubChem CID 46554106) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
PubChem CID46554106
Molecular FormulaC23H17N3O3S
Molecular Weight415.47 g/mol
Exact Mass415.10
IUPAC Name3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c1
InChIInChI=1S/C23H17N3O3S/c1-2-14-25-30(28,29)22-11-6-8-19(17-22)23(27)26-21-10-5-7-18(16-21)12-13-20-9-3-4-15-24-20/h1,3-11,15-17,25H,14H2,(H,26,27)
InChIKeyAIDQKUCZVPRPTF-UHFFFAOYSA-N
XLogP2.65
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 46664277
3-[methyl(phenyl)sulfamoyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 31404296
N-ethyl-3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]benzamide
CID 46524259
4-(difluoromethylsulfonyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18292955
4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18225707
N-(4-fluorophenyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 27006401
3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 55813841
methyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate
CID 55855583
N-(3-chloro-4-methylphenyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 27005856
N-(4-tert-butylphenyl)-3-(2-pyridin-2-ylethynyl)benzamide
CID 168817074
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 46527381
N-(3-acetylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 34833159

Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The IUPAC name of 3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide (CID 46554106) is 3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide.
What is the SMILES notation for 3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The canonical SMILES for 3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide is C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c1.
What is the InChIKey of 3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
The InChIKey is AIDQKUCZVPRPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S/c1-2-14-25-30(28,29)22-11-6-8-19(17-22)23(27)26-21-10-5-7-18(16-21)12-13-20-9-3-4-15-24-20/h1,3-11,15-17,25H,14H2,(H,26,27).
What are the key properties of 3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide?
3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide has a molecular weight of 415.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-ynylsulfamoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide is sourced from PubChem (CID 46554106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).