6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

C21H18FN3O4S — CID 166596494

IUPAC6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESN#CCCc1ccc(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)cc1
InChIInChI=1S/C21H18FN3O4S/c22-18-11-15(25-9-2-10-25)12-19-17(18)13-20(29-19)21(26)24-30(27,28)16-6-4-14(5-7-16)3-1-8-23/h4-7,11-13H,1-3,9-10H2,(H,24,26)
InChIKeyGTMYYUGLSDADOO-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.36
Rot. Bonds6

About 6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166596494) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166596494
Molecular FormulaC21H18FN3O4S
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC Name6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESN#CCCc1ccc(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)cc1
InChIInChI=1S/C21H18FN3O4S/c22-18-11-15(25-9-2-10-25)12-19-17(18)13-20(29-19)21(26)24-30(27,28)16-6-4-14(5-7-16)3-1-8-23/h4-7,11-13H,1-3,9-10H2,(H,24,26)
InChIKeyGTMYYUGLSDADOO-UHFFFAOYSA-N
XLogP3.36
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (CID 166596494) is 6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is N#CCCc1ccc(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)cc1.
What is the InChIKey of 6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is GTMYYUGLSDADOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S/c22-18-11-15(25-9-2-10-25)12-19-17(18)13-20(29-19)21(26)24-30(27,28)16-6-4-14(5-7-16)3-1-8-23/h4-7,11-13H,1-3,9-10H2,(H,24,26).
What are the key properties of 6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-N-[4-(2-cyanoethyl)phenyl]sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166596494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).