4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide

C18H16F2N2O3S — CID 90553601

IUPAC4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C#CCNS(=O)(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C18H16F2N2O3S/c1-22(2)18(23)14-10-8-13(9-11-14)5-4-12-21-26(24,25)17-15(19)6-3-7-16(17)20/h3,6-11,21H,12H2,1-2H3
InChIKeySHZRCGFWNCSVGN-UHFFFAOYSA-N
MW378.40 g/mol
LogP2.00
Rot. Bonds4

About 4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide

4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide (PubChem CID 90553601) has the molecular formula C18H16F2N2O3S and a molecular weight of 378.40 g/mol. Its IUPAC name is 4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide
PubChem CID90553601
Molecular FormulaC18H16F2N2O3S
Molecular Weight378.40 g/mol
Exact Mass378.08
IUPAC Name4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C#CCNS(=O)(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C18H16F2N2O3S/c1-22(2)18(23)14-10-8-13(9-11-14)5-4-12-21-26(24,25)17-15(19)6-3-7-16(17)20/h3,6-11,21H,12H2,1-2H3
InChIKeySHZRCGFWNCSVGN-UHFFFAOYSA-N
XLogP2.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.00
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

4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553597
4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553522
4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553574
N,N-dimethyl-4-[3-[(2-methylquinolin-8-yl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553583
4-[3-[(3-fluorophenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553473
N,N-dimethyl-4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90550076
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90549955
methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90549974
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-(trifluoromethyl)benzamide
CID 90550064
4-[(2-fluorophenyl)sulfonylamino]-N,N-dimethylbenzamide
CID 24580823
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide
CID 90554367
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide
CID 90550067

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide (CID 90553601) is 4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C#CCNS(=O)(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of 4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide?
The InChIKey is SHZRCGFWNCSVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O3S/c1-22(2)18(23)14-10-8-13(9-11-14)5-4-12-21-26(24,25)17-15(19)6-3-7-16(17)20/h3,6-11,21H,12H2,1-2H3.
What are the key properties of 4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide?
4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide has a molecular weight of 378.40 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,6-difluorophenyl)sulfonylamino]prop-1-ynyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 90553601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).