3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyrimidin-2-ylbenzamide

C28H24Cl2FN5O3S — CID 44815474

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyrimidin-2-ylbenzamide
SMILESCS(=O)(=O)N(c1cc(F)cc(C(=O)Nc2ncccn2)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C28H24Cl2FN5O3S/c1-40(38,39)36(24-14-20(13-23(31)15-24)27(37)34-28-32-11-2-12-33-28)25-16-35(17-25)26(18-3-7-21(29)8-4-18)19-5-9-22(30)10-6-19/h2-15,25-26H,16-17H2,1H3,(H,32,33,34,37)
InChIKeyCPRLNBMRWZRZKK-UHFFFAOYSA-N
MW600.50 g/mol
LogP5.41
Rot. Bonds8

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyrimidin-2-ylbenzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyrimidin-2-ylbenzamide (PubChem CID 44815474) has the molecular formula C28H24Cl2FN5O3S and a molecular weight of 600.50 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyrimidin-2-ylbenzamide
PubChem CID44815474
Molecular FormulaC28H24Cl2FN5O3S
Molecular Weight600.50 g/mol
Exact Mass599.10
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyrimidin-2-ylbenzamide
SMILESCS(=O)(=O)N(c1cc(F)cc(C(=O)Nc2ncccn2)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C28H24Cl2FN5O3S/c1-40(38,39)36(24-14-20(13-23(31)15-24)27(37)34-28-32-11-2-12-33-28)25-16-35(17-25)26(18-3-7-21(29)8-4-18)19-5-9-22(30)10-6-19/h2-15,25-26H,16-17H2,1H3,(H,32,33,34,37)
InChIKeyCPRLNBMRWZRZKK-UHFFFAOYSA-N
XLogP5.41
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.50
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyrimidin-2-ylbenzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyrimidin-2-ylbenzamide (CID 44815474) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyrimidin-2-ylbenzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyrimidin-2-ylbenzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyrimidin-2-ylbenzamide is CS(=O)(=O)N(c1cc(F)cc(C(=O)Nc2ncccn2)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyrimidin-2-ylbenzamide?
The InChIKey is CPRLNBMRWZRZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2FN5O3S/c1-40(38,39)36(24-14-20(13-23(31)15-24)27(37)34-28-32-11-2-12-33-28)25-16-35(17-25)26(18-3-7-21(29)8-4-18)19-5-9-22(30)10-6-19/h2-15,25-26H,16-17H2,1H3,(H,32,33,34,37).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyrimidin-2-ylbenzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyrimidin-2-ylbenzamide has a molecular weight of 600.50 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 44815474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).