2-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-4-methylbenzamide

C22H23ClFN5O3S — CID 59164258

IUPAC2-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(c3ncccc3F)CN(S(=O)(=O)c3cnc(C)n3C)C2)c(Cl)c1
InChIInChI=1S/C22H23ClFN5O3S/c1-14-6-7-16(17(23)9-14)21(30)27-11-22(20-18(24)5-4-8-25-20)12-29(13-22)33(31,32)19-10-26-15(2)28(19)3/h4-10H,11-13H2,1-3H3,(H,27,30)
InChIKeyXMXHELYHGIXYLK-UHFFFAOYSA-N
MW491.98 g/mol
LogP2.60
Rot. Bonds6

About 2-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-4-methylbenzamide

2-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-4-methylbenzamide (PubChem CID 59164258) has the molecular formula C22H23ClFN5O3S and a molecular weight of 491.98 g/mol. Its IUPAC name is 2-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-4-methylbenzamide
PubChem CID59164258
Molecular FormulaC22H23ClFN5O3S
Molecular Weight491.98 g/mol
Exact Mass491.12
IUPAC Name2-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(c3ncccc3F)CN(S(=O)(=O)c3cnc(C)n3C)C2)c(Cl)c1
InChIInChI=1S/C22H23ClFN5O3S/c1-14-6-7-16(17(23)9-14)21(30)27-11-22(20-18(24)5-4-8-25-20)12-29(13-22)33(31,32)19-10-26-15(2)28(19)3/h4-10H,11-13H2,1-3H3,(H,27,30)
InChIKeyXMXHELYHGIXYLK-UHFFFAOYSA-N
XLogP2.60
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-4-methylbenzamide (CID 59164258) is 2-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC2(c3ncccc3F)CN(S(=O)(=O)c3cnc(C)n3C)C2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-4-methylbenzamide?
The InChIKey is XMXHELYHGIXYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O3S/c1-14-6-7-16(17(23)9-14)21(30)27-11-22(20-18(24)5-4-8-25-20)12-29(13-22)33(31,32)19-10-26-15(2)28(19)3/h4-10H,11-13H2,1-3H3,(H,27,30).
What are the key properties of 2-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-4-methylbenzamide?
2-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-4-methylbenzamide has a molecular weight of 491.98 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 59164258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).