4-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-2-methylbenzamide

C19H18ClFN6O3S — CID 70324805

IUPAC4-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-2-methylbenzamide
SMILESCc1cc(Cl)ccc1C(=O)NCC1(c2ncccc2F)CN(S(=O)(=O)c2cn[nH]n2)C1
InChIInChI=1S/C19H18ClFN6O3S/c1-12-7-13(20)4-5-14(12)18(28)23-9-19(17-15(21)3-2-6-22-17)10-27(11-19)31(29,30)16-8-24-26-25-16/h2-8H,9-11H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyRVNULGMFKHXECW-UHFFFAOYSA-N
MW464.91 g/mol
LogP1.67
Rot. Bonds6

About 4-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-2-methylbenzamide

4-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-2-methylbenzamide (PubChem CID 70324805) has the molecular formula C19H18ClFN6O3S and a molecular weight of 464.91 g/mol. Its IUPAC name is 4-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-2-methylbenzamide
PubChem CID70324805
Molecular FormulaC19H18ClFN6O3S
Molecular Weight464.91 g/mol
Exact Mass464.08
IUPAC Name4-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-2-methylbenzamide
SMILESCc1cc(Cl)ccc1C(=O)NCC1(c2ncccc2F)CN(S(=O)(=O)c2cn[nH]n2)C1
InChIInChI=1S/C19H18ClFN6O3S/c1-12-7-13(20)4-5-14(12)18(28)23-9-19(17-15(21)3-2-6-22-17)10-27(11-19)31(29,30)16-8-24-26-25-16/h2-8H,9-11H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyRVNULGMFKHXECW-UHFFFAOYSA-N
XLogP1.67
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-2-methylbenzamide?
The IUPAC name of 4-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-2-methylbenzamide (CID 70324805) is 4-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-2-methylbenzamide?
The canonical SMILES for 4-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-2-methylbenzamide is Cc1cc(Cl)ccc1C(=O)NCC1(c2ncccc2F)CN(S(=O)(=O)c2cn[nH]n2)C1.
What is the InChIKey of 4-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-2-methylbenzamide?
The InChIKey is RVNULGMFKHXECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O3S/c1-12-7-13(20)4-5-14(12)18(28)23-9-19(17-15(21)3-2-6-22-17)10-27(11-19)31(29,30)16-8-24-26-25-16/h2-8H,9-11H2,1H3,(H,23,28)(H,24,25,26).
What are the key properties of 4-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-2-methylbenzamide?
4-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-2-methylbenzamide has a molecular weight of 464.91 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 70324805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).