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

C27H25ClF2N2O3S — CID 10302039

IUPAC4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc([C@@H](c2ccc(Cl)cc2)N2CC(=C(c3cc(F)cc(F)c3)S(C)(=O)=O)C2)cc1
InChIInChI=1S/C27H25ClF2N2O3S/c1-3-31-27(33)19-6-4-17(5-7-19)25(18-8-10-22(28)11-9-18)32-15-21(16-32)26(36(2,34)35)20-12-23(29)14-24(30)13-20/h4-14,25H,3,15-16H2,1-2H3,(H,31,33)/t25-/m0/s1
InChIKeyGLXILTSCZKNOJQ-VWLOTQADSA-N
MW531.02 g/mol
LogP5.23
Rot. Bonds7

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

4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N-ethylbenzamide (PubChem CID 10302039) has the molecular formula C27H25ClF2N2O3S and a molecular weight of 531.02 g/mol. Its IUPAC name is 4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N-ethylbenzamide
PubChem CID10302039
Molecular FormulaC27H25ClF2N2O3S
Molecular Weight531.02 g/mol
Exact Mass530.12
IUPAC Name4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc([C@@H](c2ccc(Cl)cc2)N2CC(=C(c3cc(F)cc(F)c3)S(C)(=O)=O)C2)cc1
InChIInChI=1S/C27H25ClF2N2O3S/c1-3-31-27(33)19-6-4-17(5-7-19)25(18-8-10-22(28)11-9-18)32-15-21(16-32)26(36(2,34)35)20-12-23(29)14-24(30)13-20/h4-14,25H,3,15-16H2,1-2H3,(H,31,33)/t25-/m0/s1
InChIKeyGLXILTSCZKNOJQ-VWLOTQADSA-N
XLogP5.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.02
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N-ethylbenzamide with MolForge

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Related Compounds

1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine
CID 68585854
4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one
CID 10120738
1-[bis(4-chlorophenyl)methyl]-3-[1-(3,5-difluorophenyl)-2,2-dimethylpropylidene]azetidine
CID 11236799
2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-2-(3,5-difluorophenyl)ethanol
CID 11374234
1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-1-(3,5-difluorophenyl)-2-methylpropan-2-amine
CID 11317433
3-[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]-3-(3,5-difluorophenyl)propanenitrile
CID 67065921
3-chloro-N-ethyl-5-fluorobenzamide
CID 125115811
1-benzhydryl-3-[(2,3-difluorophenyl)-methylsulfonylmethylidene]azetidine
CID 22565299
N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-2-methylpropanamide
CID 68585608
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide
CID 67239291
N-[[(2S)-2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)cyclopropyl]methyl]acetamide
CID 68883936
[(1R)-1-(4-fluorophenyl)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7899184

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N-ethylbenzamide?
The IUPAC name of 4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N-ethylbenzamide (CID 10302039) is 4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N-ethylbenzamide.
What is the SMILES notation for 4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N-ethylbenzamide?
The canonical SMILES for 4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N-ethylbenzamide is CCNC(=O)c1ccc([C@@H](c2ccc(Cl)cc2)N2CC(=C(c3cc(F)cc(F)c3)S(C)(=O)=O)C2)cc1.
What is the InChIKey of 4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N-ethylbenzamide?
The InChIKey is GLXILTSCZKNOJQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25ClF2N2O3S/c1-3-31-27(33)19-6-4-17(5-7-19)25(18-8-10-22(28)11-9-18)32-15-21(16-32)26(36(2,34)35)20-12-23(29)14-24(30)13-20/h4-14,25H,3,15-16H2,1-2H3,(H,31,33)/t25-/m0/s1.
What are the key properties of 4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N-ethylbenzamide?
4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N-ethylbenzamide has a molecular weight of 531.02 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N-ethylbenzamide is sourced from PubChem (CID 10302039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).