N-[1-(2-phenylethynyl)benzimidazol-5-yl]benzenesulfonamide

C21H15N3O2S — CID 142781227

IUPACN-[1-(2-phenylethynyl)benzimidazol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)ncn2C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H15N3O2S/c25-27(26,19-9-5-2-6-10-19)23-18-11-12-21-20(15-18)22-16-24(21)14-13-17-7-3-1-4-8-17/h1-12,15-16,23H
InChIKeySCKOIFOEODOXCX-UHFFFAOYSA-N
MW373.44 g/mol
LogP3.69
Rot. Bonds3

About N-[1-(2-phenylethynyl)benzimidazol-5-yl]benzenesulfonamide

N-[1-(2-phenylethynyl)benzimidazol-5-yl]benzenesulfonamide (PubChem CID 142781227) has the molecular formula C21H15N3O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is N-[1-(2-phenylethynyl)benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2-phenylethynyl)benzimidazol-5-yl]benzenesulfonamide
PubChem CID142781227
Molecular FormulaC21H15N3O2S
Molecular Weight373.44 g/mol
Exact Mass373.09
IUPAC NameN-[1-(2-phenylethynyl)benzimidazol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)ncn2C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H15N3O2S/c25-27(26,19-9-5-2-6-10-19)23-18-11-12-21-20(15-18)22-16-24(21)14-13-17-7-3-1-4-8-17/h1-12,15-16,23H
InChIKeySCKOIFOEODOXCX-UHFFFAOYSA-N
XLogP3.69
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.69
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

N-quinoxalin-6-ylbenzenesulfonamide
CID 3860445
3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 11668964
N-(1-benzylbenzimidazol-5-yl)-4-methylbenzenesulfonamide
CID 1373136
N-(2-methyl-1-phenylbenzimidazol-5-yl)benzenesulfonamide
CID 2474403
methyl 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-phenylphenyl)propanoate
CID 58653660
N-(3-prop-1-ynylphenyl)benzenesulfonamide
CID 155934453
3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid
CID 11626589
N-[4-[2-(benzimidazol-1-yl)ethyl]phenyl]benzenesulfonamide
CID 171418978
4-fluoro-N-[4-(2-phenylethynyl)phenyl]benzenesulfonamide
CID 1472868
N-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 59744301
4-(benzenesulfonamido)-N-phenylbenzenesulfonamide
CID 1333712
4-(2-oxopyrrolidin-1-yl)-N-[1-(2-phenylethyl)benzimidazol-5-yl]benzenesulfonamide
CID 15943384

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-phenylethynyl)benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of N-[1-(2-phenylethynyl)benzimidazol-5-yl]benzenesulfonamide (CID 142781227) is N-[1-(2-phenylethynyl)benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-(2-phenylethynyl)benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[1-(2-phenylethynyl)benzimidazol-5-yl]benzenesulfonamide is O=S(=O)(Nc1ccc2c(c1)ncn2C#Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-[1-(2-phenylethynyl)benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is SCKOIFOEODOXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S/c25-27(26,19-9-5-2-6-10-19)23-18-11-12-21-20(15-18)22-16-24(21)14-13-17-7-3-1-4-8-17/h1-12,15-16,23H.
What are the key properties of N-[1-(2-phenylethynyl)benzimidazol-5-yl]benzenesulfonamide?
N-[1-(2-phenylethynyl)benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 373.44 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-phenylethynyl)benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 142781227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).