N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethylbenzenesulfonamide

C19H22N2O2S — CID 90554465

IUPACN-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC#Cc2ccccc2N(C)C)cc1C
InChIInChI=1S/C19H22N2O2S/c1-15-11-12-18(14-16(15)2)24(22,23)20-13-7-9-17-8-5-6-10-19(17)21(3)4/h5-6,8,10-12,14,20H,13H2,1-4H3
InChIKeyOYNJMYMBBWMXDI-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.70
Rot. Bonds4

About N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethylbenzenesulfonamide

N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 90554465) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethylbenzenesulfonamide
PubChem CID90554465
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC#Cc2ccccc2N(C)C)cc1C
InChIInChI=1S/C19H22N2O2S/c1-15-11-12-18(14-16(15)2)24(22,23)20-13-7-9-17-8-5-6-10-19(17)21(3)4/h5-6,8,10-12,14,20H,13H2,1-4H3
InChIKeyOYNJMYMBBWMXDI-UHFFFAOYSA-N
XLogP2.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide
CID 90554485
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-nitrobenzenesulfonamide
CID 90554479
N-[4-[3-[2-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]phenyl]acetamide
CID 90554453
1-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-(3,4-dimethylphenyl)urea
CID 90554417
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553453
N-[3-(2-fluorophenyl)prop-2-ynyl]naphthalene-2-sulfonamide
CID 90552625
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-2-methylbenzamide
CID 90552098
N-[3-(2-methoxyphenyl)prop-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90553257
N-[3-[benzyl(methyl)amino]propyl]-3,4-dimethylbenzenesulfonamide
CID 110446606
3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
CID 90553263
4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
CID 90553202

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethylbenzenesulfonamide (CID 90554465) is N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC#Cc2ccccc2N(C)C)cc1C.
What is the InChIKey of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is OYNJMYMBBWMXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-15-11-12-18(14-16(15)2)24(22,23)20-13-7-9-17-8-5-6-10-19(17)21(3)4/h5-6,8,10-12,14,20H,13H2,1-4H3.
What are the key properties of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethylbenzenesulfonamide?
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 342.46 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 90554465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).