N-[4-[(3-ethynylphenyl)-methylsulfamoyl]phenyl]-N-methylacetamide

C18H18N2O3S — CID 71998855

IUPACN-[4-[(3-ethynylphenyl)-methylsulfamoyl]phenyl]-N-methylacetamide
SMILESC#Cc1cccc(N(C)S(=O)(=O)c2ccc(N(C)C(C)=O)cc2)c1
InChIInChI=1S/C18H18N2O3S/c1-5-15-7-6-8-17(13-15)20(4)24(22,23)18-11-9-16(10-12-18)19(3)14(2)21/h1,6-13H,2-4H3
InChIKeyWLGSBWVTZLTHOP-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.48
Rot. Bonds4

About N-[4-[(3-ethynylphenyl)-methylsulfamoyl]phenyl]-N-methylacetamide

N-[4-[(3-ethynylphenyl)-methylsulfamoyl]phenyl]-N-methylacetamide (PubChem CID 71998855) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[4-[(3-ethynylphenyl)-methylsulfamoyl]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[(3-ethynylphenyl)-methylsulfamoyl]phenyl]-N-methylacetamide
PubChem CID71998855
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-[4-[(3-ethynylphenyl)-methylsulfamoyl]phenyl]-N-methylacetamide
SMILESC#Cc1cccc(N(C)S(=O)(=O)c2ccc(N(C)C(C)=O)cc2)c1
InChIInChI=1S/C18H18N2O3S/c1-5-15-7-6-8-17(13-15)20(4)24(22,23)18-11-9-16(10-12-18)19(3)14(2)21/h1,6-13H,2-4H3
InChIKeyWLGSBWVTZLTHOP-UHFFFAOYSA-N
XLogP2.48
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl]-N-methylacetamide
CID 113094889
3-ethynyl-N,N-dimethylbenzenesulfonamide
CID 129210848
N-methyl-4-[methyl(phenyl)sulfamoyl]-N-phenylbenzamide
CID 21236527
4-cyano-N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylbenzenesulfonamide
CID 67197141
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-methyl-N-phenylacetamide
CID 55346376
N-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]-N-phenylbenzamide
CID 26536520
(2E,4E)-5-[3-[benzenesulfonyl(methyl)amino]phenyl]penta-2,4-dienoic acid
CID 10783585
N-(3-fluorophenyl)-N-methylbenzenesulfonamide
CID 64585359
3-cyano-N-(4-cyanophenyl)-N-methylbenzenesulfonamide
CID 62982247
N-[(3-cyanophenyl)methyl]-N-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 32590677
N-[4-[(4-cyanophenyl)-methylsulfamoyl]phenyl]acetamide
CID 121238654
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-ethynylphenyl)-methylsulfamoyl]phenyl]-N-methylacetamide?
The IUPAC name of N-[4-[(3-ethynylphenyl)-methylsulfamoyl]phenyl]-N-methylacetamide (CID 71998855) is N-[4-[(3-ethynylphenyl)-methylsulfamoyl]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[(3-ethynylphenyl)-methylsulfamoyl]phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[(3-ethynylphenyl)-methylsulfamoyl]phenyl]-N-methylacetamide is C#Cc1cccc(N(C)S(=O)(=O)c2ccc(N(C)C(C)=O)cc2)c1.
What is the InChIKey of N-[4-[(3-ethynylphenyl)-methylsulfamoyl]phenyl]-N-methylacetamide?
The InChIKey is WLGSBWVTZLTHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-5-15-7-6-8-17(13-15)20(4)24(22,23)18-11-9-16(10-12-18)19(3)14(2)21/h1,6-13H,2-4H3.
What are the key properties of N-[4-[(3-ethynylphenyl)-methylsulfamoyl]phenyl]-N-methylacetamide?
N-[4-[(3-ethynylphenyl)-methylsulfamoyl]phenyl]-N-methylacetamide has a molecular weight of 342.42 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-ethynylphenyl)-methylsulfamoyl]phenyl]-N-methylacetamide is sourced from PubChem (CID 71998855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).