6,6,7,7-tetrafluoro-3-thiophen-2-ylsulfonyl-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile

C14H5F4N3O4S2 — CID 54357745

IUPAC6,6,7,7-tetrafluoro-3-thiophen-2-ylsulfonyl-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile
SMILESN#Cc1nc2cc3c(cc2n1S(=O)(=O)c1cccs1)OC(F)(F)C(F)(F)O3
InChIInChI=1S/C14H5F4N3O4S2/c15-13(16)14(17,18)25-10-5-8-7(4-9(10)24-13)20-11(6-19)21(8)27(22,23)12-2-1-3-26-12/h1-5H
InChIKeyUKHRWHZEABJZRP-UHFFFAOYSA-N
MW419.34 g/mol
LogP3.16
Rot. Bonds2

About 6,6,7,7-tetrafluoro-3-thiophen-2-ylsulfonyl-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile

6,6,7,7-tetrafluoro-3-thiophen-2-ylsulfonyl-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile (PubChem CID 54357745) has the molecular formula C14H5F4N3O4S2 and a molecular weight of 419.34 g/mol. Its IUPAC name is 6,6,7,7-tetrafluoro-3-thiophen-2-ylsulfonyl-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile.

Molecular Properties

Compound Name6,6,7,7-tetrafluoro-3-thiophen-2-ylsulfonyl-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile
PubChem CID54357745
Molecular FormulaC14H5F4N3O4S2
Molecular Weight419.34 g/mol
Exact Mass418.97
IUPAC Name6,6,7,7-tetrafluoro-3-thiophen-2-ylsulfonyl-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile
SMILESN#Cc1nc2cc3c(cc2n1S(=O)(=O)c1cccs1)OC(F)(F)C(F)(F)O3
InChIInChI=1S/C14H5F4N3O4S2/c15-13(16)14(17,18)25-10-5-8-7(4-9(10)24-13)20-11(6-19)21(8)27(22,23)12-2-1-3-26-12/h1-5H
InChIKeyUKHRWHZEABJZRP-UHFFFAOYSA-N
XLogP3.16
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-phenyl-1-thiophen-2-ylsulfonylimidazole-2-carbonitrile
CID 14455956
thiophene-2-(18F)sulfonyl fluoride
CID 72736656
5-methyl-2-thiophen-2-ylsulfonylpyrazol-3-amine
CID 51109215
3-[4-(methylaminomethyl)-1-thiophen-2-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile
CID 67084318
4-(1-thiophen-2-ylsulfonylazetidin-3-yl)oxybenzonitrile
CID 75507552
N,N,1-trimethyl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]benzimidazole-5-carboxamide
CID 46379877
5-(2-fluoro-3-pyridinyl)-1-thiophen-2-ylsulfonylpyrrole-3-carbaldehyde
CID 87384507
2-thiophen-2-ylsulfonylsulfonylthiophene
CID 141485126
2,6-dimethyl-4-thiophen-2-ylsulfonylmorpholine
CID 2942574
N-phenyl-N-prop-2-enyl-2-(1-thiophen-2-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 23851158
6-cyano-N-ethyl-N-(thiophen-2-ylmethyl)pyridine-3-sulfonamide
CID 115602484
1-thiophen-2-ylsulfonylpiperidine
CID 765823

Frequently Asked Questions

What is the IUPAC name of 6,6,7,7-tetrafluoro-3-thiophen-2-ylsulfonyl-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile?
The IUPAC name of 6,6,7,7-tetrafluoro-3-thiophen-2-ylsulfonyl-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile (CID 54357745) is 6,6,7,7-tetrafluoro-3-thiophen-2-ylsulfonyl-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile.
What is the SMILES notation for 6,6,7,7-tetrafluoro-3-thiophen-2-ylsulfonyl-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile?
The canonical SMILES for 6,6,7,7-tetrafluoro-3-thiophen-2-ylsulfonyl-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile is N#Cc1nc2cc3c(cc2n1S(=O)(=O)c1cccs1)OC(F)(F)C(F)(F)O3.
What is the InChIKey of 6,6,7,7-tetrafluoro-3-thiophen-2-ylsulfonyl-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile?
The InChIKey is UKHRWHZEABJZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F4N3O4S2/c15-13(16)14(17,18)25-10-5-8-7(4-9(10)24-13)20-11(6-19)21(8)27(22,23)12-2-1-3-26-12/h1-5H.
What are the key properties of 6,6,7,7-tetrafluoro-3-thiophen-2-ylsulfonyl-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile?
6,6,7,7-tetrafluoro-3-thiophen-2-ylsulfonyl-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile has a molecular weight of 419.34 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7-tetrafluoro-3-thiophen-2-ylsulfonyl-[1,4]dioxino[2,3-f]benzimidazole-2-carbonitrile is sourced from PubChem (CID 54357745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).