N-(azetidin-1-ylsulfonyl)-5-chloro-4-[(5-chloro-6-cyclopropyl-3-pyridinyl)oxymethyl]-2-fluorobenzamide

C19H18Cl2FN3O4S — CID 71582572

IUPACN-(azetidin-1-ylsulfonyl)-5-chloro-4-[(5-chloro-6-cyclopropyl-3-pyridinyl)oxymethyl]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(Cl)c(COc2cnc(C3CC3)c(Cl)c2)cc1F
InChIInChI=1S/C19H18Cl2FN3O4S/c20-15-8-14(19(26)24-30(27,28)25-4-1-5-25)17(22)6-12(15)10-29-13-7-16(21)18(23-9-13)11-2-3-11/h6-9,11H,1-5,10H2,(H,24,26)
InChIKeyMLYVMULYAYFYCD-UHFFFAOYSA-N
MW474.34 g/mol
LogP3.66
Rot. Bonds7

About N-(azetidin-1-ylsulfonyl)-5-chloro-4-[(5-chloro-6-cyclopropyl-3-pyridinyl)oxymethyl]-2-fluorobenzamide

N-(azetidin-1-ylsulfonyl)-5-chloro-4-[(5-chloro-6-cyclopropyl-3-pyridinyl)oxymethyl]-2-fluorobenzamide (PubChem CID 71582572) has the molecular formula C19H18Cl2FN3O4S and a molecular weight of 474.34 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfonyl)-5-chloro-4-[(5-chloro-6-cyclopropyl-3-pyridinyl)oxymethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-(azetidin-1-ylsulfonyl)-5-chloro-4-[(5-chloro-6-cyclopropyl-3-pyridinyl)oxymethyl]-2-fluorobenzamide
PubChem CID71582572
Molecular FormulaC19H18Cl2FN3O4S
Molecular Weight474.34 g/mol
Exact Mass473.04
IUPAC NameN-(azetidin-1-ylsulfonyl)-5-chloro-4-[(5-chloro-6-cyclopropyl-3-pyridinyl)oxymethyl]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)N1CCC1)c1cc(Cl)c(COc2cnc(C3CC3)c(Cl)c2)cc1F
InChIInChI=1S/C19H18Cl2FN3O4S/c20-15-8-14(19(26)24-30(27,28)25-4-1-5-25)17(22)6-12(15)10-29-13-7-16(21)18(23-9-13)11-2-3-11/h6-9,11H,1-5,10H2,(H,24,26)
InChIKeyMLYVMULYAYFYCD-UHFFFAOYSA-N
XLogP3.66
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ylsulfonyl)-5-chloro-4-[(5-chloro-6-cyclopropyl-3-pyridinyl)oxymethyl]-2-fluorobenzamide?
The IUPAC name of N-(azetidin-1-ylsulfonyl)-5-chloro-4-[(5-chloro-6-cyclopropyl-3-pyridinyl)oxymethyl]-2-fluorobenzamide (CID 71582572) is N-(azetidin-1-ylsulfonyl)-5-chloro-4-[(5-chloro-6-cyclopropyl-3-pyridinyl)oxymethyl]-2-fluorobenzamide.
What is the SMILES notation for N-(azetidin-1-ylsulfonyl)-5-chloro-4-[(5-chloro-6-cyclopropyl-3-pyridinyl)oxymethyl]-2-fluorobenzamide?
The canonical SMILES for N-(azetidin-1-ylsulfonyl)-5-chloro-4-[(5-chloro-6-cyclopropyl-3-pyridinyl)oxymethyl]-2-fluorobenzamide is O=C(NS(=O)(=O)N1CCC1)c1cc(Cl)c(COc2cnc(C3CC3)c(Cl)c2)cc1F.
What is the InChIKey of N-(azetidin-1-ylsulfonyl)-5-chloro-4-[(5-chloro-6-cyclopropyl-3-pyridinyl)oxymethyl]-2-fluorobenzamide?
The InChIKey is MLYVMULYAYFYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FN3O4S/c20-15-8-14(19(26)24-30(27,28)25-4-1-5-25)17(22)6-12(15)10-29-13-7-16(21)18(23-9-13)11-2-3-11/h6-9,11H,1-5,10H2,(H,24,26).
What are the key properties of N-(azetidin-1-ylsulfonyl)-5-chloro-4-[(5-chloro-6-cyclopropyl-3-pyridinyl)oxymethyl]-2-fluorobenzamide?
N-(azetidin-1-ylsulfonyl)-5-chloro-4-[(5-chloro-6-cyclopropyl-3-pyridinyl)oxymethyl]-2-fluorobenzamide has a molecular weight of 474.34 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-1-ylsulfonyl)-5-chloro-4-[(5-chloro-6-cyclopropyl-3-pyridinyl)oxymethyl]-2-fluorobenzamide is sourced from PubChem (CID 71582572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).