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

C21H21ClFN5O4S — CID 143250251

IUPAC4-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-2-hydroxybenzamide
SMILESCc1ncc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3O)(c3ncccc3F)C2)n1C
InChIInChI=1S/C21H21ClFN5O4S/c1-13-25-9-18(27(13)2)33(31,32)28-11-21(12-28,19-16(23)4-3-7-24-19)10-26-20(30)15-6-5-14(22)8-17(15)29/h3-9,29H,10-12H2,1-2H3,(H,26,30)
InChIKeyVCZZMYGKOLJKMY-UHFFFAOYSA-N
MW493.95 g/mol
LogP1.99
Rot. Bonds6

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

4-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-2-hydroxybenzamide (PubChem CID 143250251) has the molecular formula C21H21ClFN5O4S and a molecular weight of 493.95 g/mol. Its IUPAC name is 4-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name4-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-2-hydroxybenzamide
PubChem CID143250251
Molecular FormulaC21H21ClFN5O4S
Molecular Weight493.95 g/mol
Exact Mass493.10
IUPAC Name4-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-2-hydroxybenzamide
SMILESCc1ncc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3O)(c3ncccc3F)C2)n1C
InChIInChI=1S/C21H21ClFN5O4S/c1-13-25-9-18(27(13)2)33(31,32)28-11-21(12-28,19-16(23)4-3-7-24-19)10-26-20(30)15-6-5-14(22)8-17(15)29/h3-9,29H,10-12H2,1-2H3,(H,26,30)
InChIKeyVCZZMYGKOLJKMY-UHFFFAOYSA-N
XLogP1.99
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-2-hydroxybenzamide?
The IUPAC name of 4-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-2-hydroxybenzamide (CID 143250251) is 4-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-2-hydroxybenzamide.
What is the SMILES notation for 4-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-2-hydroxybenzamide?
The canonical SMILES for 4-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-2-hydroxybenzamide is Cc1ncc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3O)(c3ncccc3F)C2)n1C.
What is the InChIKey of 4-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-2-hydroxybenzamide?
The InChIKey is VCZZMYGKOLJKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O4S/c1-13-25-9-18(27(13)2)33(31,32)28-11-21(12-28,19-16(23)4-3-7-24-19)10-26-20(30)15-6-5-14(22)8-17(15)29/h3-9,29H,10-12H2,1-2H3,(H,26,30).
What are the key properties of 4-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-2-hydroxybenzamide?
4-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-2-hydroxybenzamide has a molecular weight of 493.95 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-(2,3-dimethylimidazol-4-yl)sulfonyl-3-(3-fluoro-2-pyridinyl)azetidin-3-yl]methyl]-2-hydroxybenzamide is sourced from PubChem (CID 143250251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).