6-(azetidin-1-yl)-N-(5-tert-butyl-2-cyclopropyloxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

C25H27FN2O5S — CID 166595691

IUPAC6-(azetidin-1-yl)-N-(5-tert-butyl-2-cyclopropyloxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCC(C)(C)c1ccc(OC2CC2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1
InChIInChI=1S/C25H27FN2O5S/c1-25(2,3)15-5-8-20(32-17-6-7-17)23(11-15)34(30,31)27-24(29)22-14-18-19(26)12-16(13-21(18)33-22)28-9-4-10-28/h5,8,11-14,17H,4,6-7,9-10H2,1-3H3,(H,27,29)
InChIKeyGVDGFCZVKDHROS-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.74
Rot. Bonds6

About 6-(azetidin-1-yl)-N-(5-tert-butyl-2-cyclopropyloxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-N-(5-tert-butyl-2-cyclopropyloxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166595691) has the molecular formula C25H27FN2O5S and a molecular weight of 486.57 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-N-(5-tert-butyl-2-cyclopropyloxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-N-(5-tert-butyl-2-cyclopropyloxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166595691
Molecular FormulaC25H27FN2O5S
Molecular Weight486.57 g/mol
Exact Mass486.16
IUPAC Name6-(azetidin-1-yl)-N-(5-tert-butyl-2-cyclopropyloxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
SMILESCC(C)(C)c1ccc(OC2CC2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1
InChIInChI=1S/C25H27FN2O5S/c1-25(2,3)15-5-8-20(32-17-6-7-17)23(11-15)34(30,31)27-24(29)22-14-18-19(26)12-16(13-21(18)33-22)28-9-4-10-28/h5,8,11-14,17H,4,6-7,9-10H2,1-3H3,(H,27,29)
InChIKeyGVDGFCZVKDHROS-UHFFFAOYSA-N
XLogP4.74
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.74
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-(5-tert-butyl-2-cyclopropyloxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-N-(5-tert-butyl-2-cyclopropyloxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide (CID 166595691) is 6-(azetidin-1-yl)-N-(5-tert-butyl-2-cyclopropyloxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-N-(5-tert-butyl-2-cyclopropyloxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-N-(5-tert-butyl-2-cyclopropyloxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is CC(C)(C)c1ccc(OC2CC2)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1.
What is the InChIKey of 6-(azetidin-1-yl)-N-(5-tert-butyl-2-cyclopropyloxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is GVDGFCZVKDHROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5S/c1-25(2,3)15-5-8-20(32-17-6-7-17)23(11-15)34(30,31)27-24(29)22-14-18-19(26)12-16(13-21(18)33-22)28-9-4-10-28/h5,8,11-14,17H,4,6-7,9-10H2,1-3H3,(H,27,29).
What are the key properties of 6-(azetidin-1-yl)-N-(5-tert-butyl-2-cyclopropyloxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-N-(5-tert-butyl-2-cyclopropyloxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 486.57 g/mol, XLogP of 4.74, 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-(5-tert-butyl-2-cyclopropyloxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).