4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N,N-dimethylbenzamide

C27H25ClF2N2O3S — CID 10186788

IUPAC4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C(c2ccc(Cl)cc2)N2CC(=C(c3cc(F)cc(F)c3)S(C)(=O)=O)C2)cc1
InChIInChI=1S/C27H25ClF2N2O3S/c1-31(2)27(33)19-6-4-17(5-7-19)25(18-8-10-22(28)11-9-18)32-15-21(16-32)26(36(3,34)35)20-12-23(29)14-24(30)13-20/h4-14,25H,15-16H2,1-3H3
InChIKeyVKYOAPIHWDRWCF-UHFFFAOYSA-N
MW531.02 g/mol
LogP5.18
Rot. Bonds6

About 4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N,N-dimethylbenzamide

4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 10186788) has the molecular formula C27H25ClF2N2O3S and a molecular weight of 531.02 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N,N-dimethylbenzamide
PubChem CID10186788
Molecular FormulaC27H25ClF2N2O3S
Molecular Weight531.02 g/mol
Exact Mass530.12
IUPAC Name4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C(c2ccc(Cl)cc2)N2CC(=C(c3cc(F)cc(F)c3)S(C)(=O)=O)C2)cc1
InChIInChI=1S/C27H25ClF2N2O3S/c1-31(2)27(33)19-6-4-17(5-7-19)25(18-8-10-22(28)11-9-18)32-15-21(16-32)26(36(3,34)35)20-12-23(29)14-24(30)13-20/h4-14,25H,15-16H2,1-3H3
InChIKeyVKYOAPIHWDRWCF-UHFFFAOYSA-N
XLogP5.18
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.02
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N,N-dimethylbenzamide (CID 10186788) is 4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C(c2ccc(Cl)cc2)N2CC(=C(c3cc(F)cc(F)c3)S(C)(=O)=O)C2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N,N-dimethylbenzamide?
The InChIKey is VKYOAPIHWDRWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N2O3S/c1-31(2)27(33)19-6-4-17(5-7-19)25(18-8-10-22(28)11-9-18)32-15-21(16-32)26(36(3,34)35)20-12-23(29)14-24(30)13-20/h4-14,25H,15-16H2,1-3H3.
What are the key properties of 4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N,N-dimethylbenzamide?
4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 531.02 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 10186788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).