1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine

C25H21Cl2F2NO2S — CID 68585854

IUPAC1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine
SMILESCS(=O)(=O)C(=C1CN([C@@H](c2ccc(Cl)cc2)c2ccc(CCl)cc2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C25H21Cl2F2NO2S/c1-33(31,32)25(19-10-22(28)12-23(29)11-19)20-14-30(15-20)24(18-6-8-21(27)9-7-18)17-4-2-16(13-26)3-5-17/h2-12,24H,13-15H2,1H3/t24-/m1/s1
InChIKeyXFJBTPYNMBDCJJ-XMMPIXPASA-N
MW508.42 g/mol
LogP6.22
Rot. Bonds6

About 1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine

1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine (PubChem CID 68585854) has the molecular formula C25H21Cl2F2NO2S and a molecular weight of 508.42 g/mol. Its IUPAC name is 1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine.

Molecular Properties

Compound Name1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine
PubChem CID68585854
Molecular FormulaC25H21Cl2F2NO2S
Molecular Weight508.42 g/mol
Exact Mass507.06
IUPAC Name1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine
SMILESCS(=O)(=O)C(=C1CN([C@@H](c2ccc(Cl)cc2)c2ccc(CCl)cc2)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C25H21Cl2F2NO2S/c1-33(31,32)25(19-10-22(28)12-23(29)11-19)20-14-30(15-20)24(18-6-8-21(27)9-7-18)17-4-2-16(13-26)3-5-17/h2-12,24H,13-15H2,1H3/t24-/m1/s1
InChIKeyXFJBTPYNMBDCJJ-XMMPIXPASA-N
XLogP6.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.42
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine?
The IUPAC name of 1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine (CID 68585854) is 1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine.
What is the SMILES notation for 1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine?
The canonical SMILES for 1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine is CS(=O)(=O)C(=C1CN([C@@H](c2ccc(Cl)cc2)c2ccc(CCl)cc2)C1)c1cc(F)cc(F)c1.
What is the InChIKey of 1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine?
The InChIKey is XFJBTPYNMBDCJJ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H21Cl2F2NO2S/c1-33(31,32)25(19-10-22(28)12-23(29)11-19)20-14-30(15-20)24(18-6-8-21(27)9-7-18)17-4-2-16(13-26)3-5-17/h2-12,24H,13-15H2,1H3/t24-/m1/s1.
What are the key properties of 1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine?
1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine has a molecular weight of 508.42 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine is sourced from PubChem (CID 68585854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).