4-[4-(azetidin-1-ylsulfonyl)phenoxy]-N-(5-chloro-2-pyridinyl)-2-methyl-1-benzofuran-6-carboxamide

C24H20ClN3O5S — CID 59560085

IUPAC4-[4-(azetidin-1-ylsulfonyl)phenoxy]-N-(5-chloro-2-pyridinyl)-2-methyl-1-benzofuran-6-carboxamide
SMILESCc1cc2c(Oc3ccc(S(=O)(=O)N4CCC4)cc3)cc(C(=O)Nc3ccc(Cl)cn3)cc2o1
InChIInChI=1S/C24H20ClN3O5S/c1-15-11-20-21(32-15)12-16(24(29)27-23-8-3-17(25)14-26-23)13-22(20)33-18-4-6-19(7-5-18)34(30,31)28-9-2-10-28/h3-8,11-14H,2,9-10H2,1H3,(H,26,27,29)
InChIKeyMXZIPTLXIWVLOW-UHFFFAOYSA-N
MW497.96 g/mol
LogP5.23
Rot. Bonds6

About 4-[4-(azetidin-1-ylsulfonyl)phenoxy]-N-(5-chloro-2-pyridinyl)-2-methyl-1-benzofuran-6-carboxamide

4-[4-(azetidin-1-ylsulfonyl)phenoxy]-N-(5-chloro-2-pyridinyl)-2-methyl-1-benzofuran-6-carboxamide (PubChem CID 59560085) has the molecular formula C24H20ClN3O5S and a molecular weight of 497.96 g/mol. Its IUPAC name is 4-[4-(azetidin-1-ylsulfonyl)phenoxy]-N-(5-chloro-2-pyridinyl)-2-methyl-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name4-[4-(azetidin-1-ylsulfonyl)phenoxy]-N-(5-chloro-2-pyridinyl)-2-methyl-1-benzofuran-6-carboxamide
PubChem CID59560085
Molecular FormulaC24H20ClN3O5S
Molecular Weight497.96 g/mol
Exact Mass497.08
IUPAC Name4-[4-(azetidin-1-ylsulfonyl)phenoxy]-N-(5-chloro-2-pyridinyl)-2-methyl-1-benzofuran-6-carboxamide
SMILESCc1cc2c(Oc3ccc(S(=O)(=O)N4CCC4)cc3)cc(C(=O)Nc3ccc(Cl)cn3)cc2o1
InChIInChI=1S/C24H20ClN3O5S/c1-15-11-20-21(32-15)12-16(24(29)27-23-8-3-17(25)14-26-23)13-22(20)33-18-4-6-19(7-5-18)34(30,31)28-9-2-10-28/h3-8,11-14H,2,9-10H2,1H3,(H,26,27,29)
InChIKeyMXZIPTLXIWVLOW-UHFFFAOYSA-N
XLogP5.23
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.96
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(azetidin-1-ylsulfonyl)phenoxy]-N-(5-chloro-2-pyridinyl)-2-methyl-1-benzofuran-6-carboxamide?
The IUPAC name of 4-[4-(azetidin-1-ylsulfonyl)phenoxy]-N-(5-chloro-2-pyridinyl)-2-methyl-1-benzofuran-6-carboxamide (CID 59560085) is 4-[4-(azetidin-1-ylsulfonyl)phenoxy]-N-(5-chloro-2-pyridinyl)-2-methyl-1-benzofuran-6-carboxamide.
What is the SMILES notation for 4-[4-(azetidin-1-ylsulfonyl)phenoxy]-N-(5-chloro-2-pyridinyl)-2-methyl-1-benzofuran-6-carboxamide?
The canonical SMILES for 4-[4-(azetidin-1-ylsulfonyl)phenoxy]-N-(5-chloro-2-pyridinyl)-2-methyl-1-benzofuran-6-carboxamide is Cc1cc2c(Oc3ccc(S(=O)(=O)N4CCC4)cc3)cc(C(=O)Nc3ccc(Cl)cn3)cc2o1.
What is the InChIKey of 4-[4-(azetidin-1-ylsulfonyl)phenoxy]-N-(5-chloro-2-pyridinyl)-2-methyl-1-benzofuran-6-carboxamide?
The InChIKey is MXZIPTLXIWVLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5S/c1-15-11-20-21(32-15)12-16(24(29)27-23-8-3-17(25)14-26-23)13-22(20)33-18-4-6-19(7-5-18)34(30,31)28-9-2-10-28/h3-8,11-14H,2,9-10H2,1H3,(H,26,27,29).
What are the key properties of 4-[4-(azetidin-1-ylsulfonyl)phenoxy]-N-(5-chloro-2-pyridinyl)-2-methyl-1-benzofuran-6-carboxamide?
4-[4-(azetidin-1-ylsulfonyl)phenoxy]-N-(5-chloro-2-pyridinyl)-2-methyl-1-benzofuran-6-carboxamide has a molecular weight of 497.96 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azetidin-1-ylsulfonyl)phenoxy]-N-(5-chloro-2-pyridinyl)-2-methyl-1-benzofuran-6-carboxamide is sourced from PubChem (CID 59560085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).