N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide

C17H17FN2O2S — CID 90554485

IUPACN-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide
SMILESCN(C)c1ccccc1C#CCNS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C17H17FN2O2S/c1-20(2)17-11-4-3-7-14(17)8-6-12-19-23(21,22)16-10-5-9-15(18)13-16/h3-5,7,9-11,13,19H,12H2,1-2H3
InChIKeyAFBXIVGOJDCHPR-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.22
Rot. Bonds4

About N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide

N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide (PubChem CID 90554485) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide
PubChem CID90554485
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC NameN-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide
SMILESCN(C)c1ccccc1C#CCNS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C17H17FN2O2S/c1-20(2)17-11-4-3-7-14(17)8-6-12-19-23(21,22)16-10-5-9-15(18)13-16/h3-5,7,9-11,13,19H,12H2,1-2H3
InChIKeyAFBXIVGOJDCHPR-UHFFFAOYSA-N
XLogP2.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.22
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-nitrobenzenesulfonamide
CID 90554479
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3,4-dimethylbenzenesulfonamide
CID 90554465
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide
CID 90554367
N-[4-[3-[2-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]phenyl]acetamide
CID 90554453
N-(cyanomethyl)-3-fluorobenzenesulfonamide
CID 60707704
3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
CID 90553263
3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553921
N-[4-[3-[(3-fluorophenyl)sulfonylamino]prop-1-ynyl]phenyl]acetamide
CID 90554249
4-[3-[(3-fluorophenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553473
2-[3-[(3,5-difluorophenyl)sulfonylamino]prop-1-ynyl]-N-methylbenzamide
CID 90553735
3-fluoro-N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 30170522
N-[3-(2-fluorophenyl)prop-2-ynyl]naphthalene-2-sulfonamide
CID 90552625

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide (CID 90554485) is N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide is CN(C)c1ccccc1C#CCNS(=O)(=O)c1cccc(F)c1.
What is the InChIKey of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide?
The InChIKey is AFBXIVGOJDCHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c1-20(2)17-11-4-3-7-14(17)8-6-12-19-23(21,22)16-10-5-9-15(18)13-16/h3-5,7,9-11,13,19H,12H2,1-2H3.
What are the key properties of N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide?
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide has a molecular weight of 332.40 g/mol, XLogP of 2.22, 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-fluorobenzenesulfonamide is sourced from PubChem (CID 90554485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).