3-chloro-N-[3-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide

C21H23ClFN3O5S — CID 121155901

IUPAC3-chloro-N-[3-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide
SMILESCc1cc(OC2CN(C(=O)CCNS(=O)(=O)c3ccc(F)c(Cl)c3)C2)cc(=O)n1C1CC1
InChIInChI=1S/C21H23ClFN3O5S/c1-13-8-15(9-21(28)26(13)14-2-3-14)31-16-11-25(12-16)20(27)6-7-24-32(29,30)17-4-5-19(23)18(22)10-17/h4-5,8-10,14,16,24H,2-3,6-7,11-12H2,1H3
InChIKeyHJKVHYRJXYQGSY-UHFFFAOYSA-N
MW483.95 g/mol
LogP2.24
Rot. Bonds8

About 3-chloro-N-[3-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide

3-chloro-N-[3-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide (PubChem CID 121155901) has the molecular formula C21H23ClFN3O5S and a molecular weight of 483.95 g/mol. Its IUPAC name is 3-chloro-N-[3-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide
PubChem CID121155901
Molecular FormulaC21H23ClFN3O5S
Molecular Weight483.95 g/mol
Exact Mass483.10
IUPAC Name3-chloro-N-[3-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide
SMILESCc1cc(OC2CN(C(=O)CCNS(=O)(=O)c3ccc(F)c(Cl)c3)C2)cc(=O)n1C1CC1
InChIInChI=1S/C21H23ClFN3O5S/c1-13-8-15(9-21(28)26(13)14-2-3-14)31-16-11-25(12-16)20(27)6-7-24-32(29,30)17-4-5-19(23)18(22)10-17/h4-5,8-10,14,16,24H,2-3,6-7,11-12H2,1H3
InChIKeyHJKVHYRJXYQGSY-UHFFFAOYSA-N
XLogP2.24
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide (CID 121155901) is 3-chloro-N-[3-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide is Cc1cc(OC2CN(C(=O)CCNS(=O)(=O)c3ccc(F)c(Cl)c3)C2)cc(=O)n1C1CC1.
What is the InChIKey of 3-chloro-N-[3-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide?
The InChIKey is HJKVHYRJXYQGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O5S/c1-13-8-15(9-21(28)26(13)14-2-3-14)31-16-11-25(12-16)20(27)6-7-24-32(29,30)17-4-5-19(23)18(22)10-17/h4-5,8-10,14,16,24H,2-3,6-7,11-12H2,1H3.
What are the key properties of 3-chloro-N-[3-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[3-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide has a molecular weight of 483.95 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 121155901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).