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

C21H21ClFN5O3S — CID 59164273

IUPAC2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(c3ncccc3F)CN(S(=O)(=O)c3cn(C)cn3)C2)c(Cl)c1
InChIInChI=1S/C21H21ClFN5O3S/c1-14-5-6-15(16(22)8-14)20(29)25-10-21(19-17(23)4-3-7-24-19)11-28(12-21)32(30,31)18-9-27(2)13-26-18/h3-9,13H,10-12H2,1-2H3,(H,25,29)
InChIKeyMCFTXVIDBLOURB-UHFFFAOYSA-N
MW477.95 g/mol
LogP2.29
Rot. Bonds6

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

2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide (PubChem CID 59164273) has the molecular formula C21H21ClFN5O3S and a molecular weight of 477.95 g/mol. Its IUPAC name is 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide
PubChem CID59164273
Molecular FormulaC21H21ClFN5O3S
Molecular Weight477.95 g/mol
Exact Mass477.10
IUPAC Name2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(c3ncccc3F)CN(S(=O)(=O)c3cn(C)cn3)C2)c(Cl)c1
InChIInChI=1S/C21H21ClFN5O3S/c1-14-5-6-15(16(22)8-14)20(29)25-10-21(19-17(23)4-3-7-24-19)11-28(12-21)32(30,31)18-9-27(2)13-26-18/h3-9,13H,10-12H2,1-2H3,(H,25,29)
InChIKeyMCFTXVIDBLOURB-UHFFFAOYSA-N
XLogP2.29
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide (CID 59164273) is 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC2(c3ncccc3F)CN(S(=O)(=O)c3cn(C)cn3)C2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide?
The InChIKey is MCFTXVIDBLOURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3S/c1-14-5-6-15(16(22)8-14)20(29)25-10-21(19-17(23)4-3-7-24-19)11-28(12-21)32(30,31)18-9-27(2)13-26-18/h3-9,13H,10-12H2,1-2H3,(H,25,29).
What are the key properties of 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide?
2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide has a molecular weight of 477.95 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 59164273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).