2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide

C20H20ClFN6O3S — CID 59164292

IUPAC2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(c3ncccc3F)CN(S(=O)(=O)c3cnn(C)n3)C2)c(Cl)c1
InChIInChI=1S/C20H20ClFN6O3S/c1-13-5-6-14(15(21)8-13)19(29)24-10-20(18-16(22)4-3-7-23-18)11-28(12-20)32(30,31)17-9-25-27(2)26-17/h3-9H,10-12H2,1-2H3,(H,24,29)
InChIKeyGPLLOUWJMPZNLJ-UHFFFAOYSA-N
MW478.94 g/mol
LogP1.68
Rot. Bonds6

About 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide

2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide (PubChem CID 59164292) has the molecular formula C20H20ClFN6O3S and a molecular weight of 478.94 g/mol. Its IUPAC name is 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide
PubChem CID59164292
Molecular FormulaC20H20ClFN6O3S
Molecular Weight478.94 g/mol
Exact Mass478.10
IUPAC Name2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(c3ncccc3F)CN(S(=O)(=O)c3cnn(C)n3)C2)c(Cl)c1
InChIInChI=1S/C20H20ClFN6O3S/c1-13-5-6-14(15(21)8-13)19(29)24-10-20(18-16(22)4-3-7-23-18)11-28(12-20)32(30,31)17-9-25-27(2)26-17/h3-9H,10-12H2,1-2H3,(H,24,29)
InChIKeyGPLLOUWJMPZNLJ-UHFFFAOYSA-N
XLogP1.68
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide (CID 59164292) is 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC2(c3ncccc3F)CN(S(=O)(=O)c3cnn(C)n3)C2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide?
The InChIKey is GPLLOUWJMPZNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O3S/c1-13-5-6-14(15(21)8-13)19(29)24-10-20(18-16(22)4-3-7-23-18)11-28(12-20)32(30,31)17-9-25-27(2)26-17/h3-9H,10-12H2,1-2H3,(H,24,29).
What are the key properties of 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide?
2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide has a molecular weight of 478.94 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2-methyltriazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 59164292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).