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

C25H21ClF2N2O3S — CID 10228929

IUPAC4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]benzamide
SMILESCS(=O)(=O)C(=C1CN([C@H](c2ccc(Cl)cc2)c2ccc(C(N)=O)cc2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C25H21ClF2N2O3S/c1-34(32,33)24(18-10-21(27)12-22(28)11-18)19-13-30(14-19)23(16-6-8-20(26)9-7-16)15-2-4-17(5-3-15)25(29)31/h2-12,23H,13-14H2,1H3,(H2,29,31)/t23-/m0/s1
InChIKeyHVBYMRXIWXCJAR-QHCPKHFHSA-N
MW502.97 g/mol
LogP4.58
Rot. Bonds6

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

4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]benzamide (PubChem CID 10228929) has the molecular formula C25H21ClF2N2O3S and a molecular weight of 502.97 g/mol. Its IUPAC name is 4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]benzamide
PubChem CID10228929
Molecular FormulaC25H21ClF2N2O3S
Molecular Weight502.97 g/mol
Exact Mass502.09
IUPAC Name4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]benzamide
SMILESCS(=O)(=O)C(=C1CN([C@H](c2ccc(Cl)cc2)c2ccc(C(N)=O)cc2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C25H21ClF2N2O3S/c1-34(32,33)24(18-10-21(27)12-22(28)11-18)19-13-30(14-19)23(16-6-8-20(26)9-7-16)15-2-4-17(5-3-15)25(29)31/h2-12,23H,13-14H2,1H3,(H2,29,31)/t23-/m0/s1
InChIKeyHVBYMRXIWXCJAR-QHCPKHFHSA-N
XLogP4.58
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.97
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(RS)-1-{(4-chlorophenyl)[4-(N-ethylcarbamoyl)phenyl]methyl}-3-[(3,5-difluorophenyl)(methylsulfonyl)methylene]azetidine
CID 10119284
N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine
CID 10119850
N-[[4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-propan-2-ylpropan-2-amine
CID 10120767
4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 10143220
4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]benzamide
CID 10164115
N-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine
CID 10165929
N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-propan-2-ylpropan-2-amine
CID 10166894
4-[(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 10186788
N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine
CID 10230768
N-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-propan-2-ylpropan-2-amine
CID 10231709
4-[(4-Chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]benzamide
CID 10278788
4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 10302038

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]benzamide?
The IUPAC name of 4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]benzamide (CID 10228929) is 4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]benzamide?
The canonical SMILES for 4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]benzamide is CS(=O)(=O)C(=C1CN([C@H](c2ccc(Cl)cc2)c2ccc(C(N)=O)cc2)C1)c1cc(F)cc(F)c1.
What is the InChIKey of 4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]benzamide?
The InChIKey is HVBYMRXIWXCJAR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21ClF2N2O3S/c1-34(32,33)24(18-10-21(27)12-22(28)11-18)19-13-30(14-19)23(16-6-8-20(26)9-7-16)15-2-4-17(5-3-15)25(29)31/h2-12,23H,13-14H2,1H3,(H2,29,31)/t23-/m0/s1.
What are the key properties of 4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]benzamide?
4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]benzamide has a molecular weight of 502.97 g/mol, XLogP of 4.58, 6 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]benzamide is sourced from PubChem (CID 10228929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).