3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-carbamoyl-5-fluoro-N-methylbenzamide

C26H25Cl2FN4O4S — CID 42635943

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-carbamoyl-5-fluoro-N-methylbenzamide
SMILESCN(C(N)=O)C(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1
InChIInChI=1S/C26H25Cl2FN4O4S/c1-31(26(30)35)25(34)18-11-21(29)13-22(12-18)33(38(2,36)37)23-14-32(15-23)24(16-3-7-19(27)8-4-16)17-5-9-20(28)10-6-17/h3-13,23-24H,14-15H2,1-2H3,(H2,30,35)
InChIKeyJIYHNJRSJBYXBR-UHFFFAOYSA-N
MW579.48 g/mol
LogP4.52
Rot. Bonds7

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-carbamoyl-5-fluoro-N-methylbenzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-carbamoyl-5-fluoro-N-methylbenzamide (PubChem CID 42635943) has the molecular formula C26H25Cl2FN4O4S and a molecular weight of 579.48 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-carbamoyl-5-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-carbamoyl-5-fluoro-N-methylbenzamide
PubChem CID42635943
Molecular FormulaC26H25Cl2FN4O4S
Molecular Weight579.48 g/mol
Exact Mass578.10
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-carbamoyl-5-fluoro-N-methylbenzamide
SMILESCN(C(N)=O)C(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1
InChIInChI=1S/C26H25Cl2FN4O4S/c1-31(26(30)35)25(34)18-11-21(29)13-22(12-18)33(38(2,36)37)23-14-32(15-23)24(16-3-7-19(27)8-4-16)17-5-9-20(28)10-6-17/h3-13,23-24H,14-15H2,1-2H3,(H2,30,35)
InChIKeyJIYHNJRSJBYXBR-UHFFFAOYSA-N
XLogP4.52
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.48
LogP ≤ 54.52
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]-N-carbamoyl-5-fluoro-N-methylbenzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-carbamoyl-5-fluoro-N-methylbenzamide (CID 42635943) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-carbamoyl-5-fluoro-N-methylbenzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-carbamoyl-5-fluoro-N-methylbenzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-carbamoyl-5-fluoro-N-methylbenzamide is CN(C(N)=O)C(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-carbamoyl-5-fluoro-N-methylbenzamide?
The InChIKey is JIYHNJRSJBYXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2FN4O4S/c1-31(26(30)35)25(34)18-11-21(29)13-22(12-18)33(38(2,36)37)23-14-32(15-23)24(16-3-7-19(27)8-4-16)17-5-9-20(28)10-6-17/h3-13,23-24H,14-15H2,1-2H3,(H2,30,35).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-carbamoyl-5-fluoro-N-methylbenzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-carbamoyl-5-fluoro-N-methylbenzamide has a molecular weight of 579.48 g/mol, XLogP of 4.52, 7 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]-N-carbamoyl-5-fluoro-N-methylbenzamide is sourced from PubChem (CID 42635943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).