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

C29H25Cl2FN4O3S — CID 44815472

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyridin-2-ylbenzamide
SMILESCS(=O)(=O)N(c1cc(F)cc(C(=O)Nc2ccccn2)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H25Cl2FN4O3S/c1-40(38,39)36(25-15-21(14-24(32)16-25)29(37)34-27-4-2-3-13-33-27)26-17-35(18-26)28(19-5-9-22(30)10-6-19)20-7-11-23(31)12-8-20/h2-16,26,28H,17-18H2,1H3,(H,33,34,37)
InChIKeyUMZRRNOWRGTVLF-UHFFFAOYSA-N
MW599.52 g/mol
LogP6.02
Rot. Bonds8

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

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyridin-2-ylbenzamide (PubChem CID 44815472) has the molecular formula C29H25Cl2FN4O3S and a molecular weight of 599.52 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyridin-2-ylbenzamide
PubChem CID44815472
Molecular FormulaC29H25Cl2FN4O3S
Molecular Weight599.52 g/mol
Exact Mass598.10
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyridin-2-ylbenzamide
SMILESCS(=O)(=O)N(c1cc(F)cc(C(=O)Nc2ccccn2)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H25Cl2FN4O3S/c1-40(38,39)36(25-15-21(14-24(32)16-25)29(37)34-27-4-2-3-13-33-27)26-17-35(18-26)28(19-5-9-22(30)10-6-19)20-7-11-23(31)12-8-20/h2-16,26,28H,17-18H2,1H3,(H,33,34,37)
InChIKeyUMZRRNOWRGTVLF-UHFFFAOYSA-N
XLogP6.02
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.52
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-pyridin-2-ylbenzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyridin-2-ylbenzamide (CID 44815472) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyridin-2-ylbenzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyridin-2-ylbenzamide is CS(=O)(=O)N(c1cc(F)cc(C(=O)Nc2ccccn2)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-pyridin-2-ylbenzamide?
The InChIKey is UMZRRNOWRGTVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2FN4O3S/c1-40(38,39)36(25-15-21(14-24(32)16-25)29(37)34-27-4-2-3-13-33-27)26-17-35(18-26)28(19-5-9-22(30)10-6-19)20-7-11-23(31)12-8-20/h2-16,26,28H,17-18H2,1H3,(H,33,34,37).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyridin-2-ylbenzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-pyridin-2-ylbenzamide has a molecular weight of 599.52 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyridin-2-ylbenzamide is sourced from PubChem (CID 44815472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).