N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C18H14F3NO4S — CID 33331887

IUPACN-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14F3NO4S/c19-18(20,21)14-5-1-3-13(11-14)4-2-8-22-27(23,24)15-6-7-16-17(12-15)26-10-9-25-16/h1,3,5-7,11-12,22H,8-10H2
InChIKeyHXVGDLCKDQPTGX-UHFFFAOYSA-N
MW397.37 g/mol
LogP2.81
Rot. Bonds3

About N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 33331887) has the molecular formula C18H14F3NO4S and a molecular weight of 397.37 g/mol. Its IUPAC name is N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID33331887
Molecular FormulaC18H14F3NO4S
Molecular Weight397.37 g/mol
Exact Mass397.06
IUPAC NameN-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14F3NO4S/c19-18(20,21)14-5-1-3-13(11-14)4-2-8-22-27(23,24)15-6-7-16-17(12-15)26-10-9-25-16/h1,3,5-7,11-12,22H,8-10H2
InChIKeyHXVGDLCKDQPTGX-UHFFFAOYSA-N
XLogP2.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 33331877
3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 33331896
4-propyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553802
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90554379
2,5-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 33331905
N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 95367420
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 112810737
N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90553249
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 25243777
4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18287038
N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3780840
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55102421

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 33331887) is N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is HXVGDLCKDQPTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO4S/c19-18(20,21)14-5-1-3-13(11-14)4-2-8-22-27(23,24)15-6-7-16-17(12-15)26-10-9-25-16/h1,3,5-7,11-12,22H,8-10H2.
What are the key properties of N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 397.37 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 33331887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).