2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide

C18H15Cl2FN6O3S — CID 59164275

IUPAC2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide
SMILESO=C(NCC1(c2ncccc2F)CN(S(=O)(=O)c2cn[nH]n2)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2FN6O3S/c19-11-3-4-12(13(20)6-11)17(28)23-8-18(16-14(21)2-1-5-22-16)9-27(10-18)31(29,30)15-7-24-26-25-15/h1-7H,8-10H2,(H,23,28)(H,24,25,26)
InChIKeyQNDBMRBUFDTGOV-UHFFFAOYSA-N
MW485.33 g/mol
LogP2.02
Rot. Bonds6

About 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide

2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide (PubChem CID 59164275) has the molecular formula C18H15Cl2FN6O3S and a molecular weight of 485.33 g/mol. Its IUPAC name is 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide
PubChem CID59164275
Molecular FormulaC18H15Cl2FN6O3S
Molecular Weight485.33 g/mol
Exact Mass484.03
IUPAC Name2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide
SMILESO=C(NCC1(c2ncccc2F)CN(S(=O)(=O)c2cn[nH]n2)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2FN6O3S/c19-11-3-4-12(13(20)6-11)17(28)23-8-18(16-14(21)2-1-5-22-16)9-27(10-18)31(29,30)15-7-24-26-25-15/h1-7H,8-10H2,(H,23,28)(H,24,25,26)
InChIKeyQNDBMRBUFDTGOV-UHFFFAOYSA-N
XLogP2.02
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide (CID 59164275) is 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide is O=C(NCC1(c2ncccc2F)CN(S(=O)(=O)c2cn[nH]n2)C1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide?
The InChIKey is QNDBMRBUFDTGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN6O3S/c19-11-3-4-12(13(20)6-11)17(28)23-8-18(16-14(21)2-1-5-22-16)9-27(10-18)31(29,30)15-7-24-26-25-15/h1-7H,8-10H2,(H,23,28)(H,24,25,26).
What are the key properties of 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide?
2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide has a molecular weight of 485.33 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]benzamide is sourced from PubChem (CID 59164275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).