N-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide

C52H50N4O7S2 — CID 158399066

IUPACN-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide
SMILESCCCCCCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccccc2)cc1.NS(=O)(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C31H34N2O4S.C21H16N2O3S/c1-2-3-4-5-6-7-11-18-30(34)33-38(36,37)29-17-13-12-16-28(29)32-31(35)27-23-21-26(22-24-27)20-19-25-14-9-8-10-15-25;22-27(25,26)20-9-5-4-8-19(20)23-21(24)18-14-12-17(13-15-18)11-10-16-6-2-1-3-7-16/h8-10,12-17,21-24H,2-7,11,18H2,1H3,(H,32,35)(H,33,34);1-9,12-15H,(H,23,24)(H2,22,25,26)
InChIKeyGXWMDQNNZOLBBR-UHFFFAOYSA-N
MW907.13 g/mol
LogP9.27
Rot. Bonds15

About N-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide

N-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide (PubChem CID 158399066) has the molecular formula C52H50N4O7S2 and a molecular weight of 907.13 g/mol. Its IUPAC name is N-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide.

Molecular Properties

Compound NameN-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide
PubChem CID158399066
Molecular FormulaC52H50N4O7S2
Molecular Weight907.13 g/mol
Exact Mass906.31
IUPAC NameN-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide
SMILESCCCCCCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccccc2)cc1.NS(=O)(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C31H34N2O4S.C21H16N2O3S/c1-2-3-4-5-6-7-11-18-30(34)33-38(36,37)29-17-13-12-16-28(29)32-31(35)27-23-21-26(22-24-27)20-19-25-14-9-8-10-15-25;22-27(25,26)20-9-5-4-8-19(20)23-21(24)18-14-12-17(13-15-18)11-10-16-6-2-1-3-7-16/h8-10,12-17,21-24H,2-7,11,18H2,1H3,(H,32,35)(H,33,34);1-9,12-15H,(H,23,24)(H2,22,25,26)
InChIKeyGXWMDQNNZOLBBR-UHFFFAOYSA-N
XLogP9.27
TPSA181.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.13
LogP ≤ 59.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
CID 10303046
4-[2-(4-fluorophenyl)ethynyl]-N-[2-(5-oxohexanoylsulfamoyl)phenyl]benzamide
CID 10142067
N-[2-(hexanoylsulfamoyl)phenyl]-4-[(E)-oct-1-enyl]benzamide
CID 18544135
4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide
CID 12018921
3-benzamido-4-[4-(fluoromethyl)anilino]-N-[2-(hexanoylsulfamoyl)phenyl]benzamide;fluoromethane
CID 143133230
4-anilino-N-[2-(hexanoylsulfamoyl)phenyl]-3-nitrobenzamide
CID 58874798
N-(2-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
CID 12018920
3-phenyl-N-(2-sulfamoylphenyl)prop-2-ynamide
CID 61129572
N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide
CID 59057406
N-[2-(hexanoylsulfamoyl)phenyl]-6-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 142263841
butyl N-(2-sulfamoylphenyl)carbamate
CID 140550140
N-[2-(hexanoylsulfamoyl)phenyl]-2-[3-(trifluoromethylsulfanyl)phenyl]quinoline-6-carboxamide
CID 58874527

Frequently Asked Questions

What is the IUPAC name of N-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide?
The IUPAC name of N-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide (CID 158399066) is N-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide.
What is the SMILES notation for N-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide?
The canonical SMILES for N-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide is CCCCCCCCCC(=O)NS(=O)(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccccc2)cc1.NS(=O)(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of N-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide?
The InChIKey is GXWMDQNNZOLBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4S.C21H16N2O3S/c1-2-3-4-5-6-7-11-18-30(34)33-38(36,37)29-17-13-12-16-28(29)32-31(35)27-23-21-26(22-24-27)20-19-25-14-9-8-10-15-25;22-27(25,26)20-9-5-4-8-19(20)23-21(24)18-14-12-17(13-15-18)11-10-16-6-2-1-3-7-16/h8-10,12-17,21-24H,2-7,11,18H2,1H3,(H,32,35)(H,33,34);1-9,12-15H,(H,23,24)(H2,22,25,26).
What are the key properties of N-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide?
N-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide has a molecular weight of 907.13 g/mol, XLogP of 9.27, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide is sourced from PubChem (CID 158399066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).