1-[1,2-bis(4-chlorophenyl)ethyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidine

C25H23Cl2F2NO2S — CID 22506733

IUPAC1-[1,2-bis(4-chlorophenyl)ethyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidine
SMILESCS(=O)(=O)C(c1cc(F)cc(F)c1)C1CN(C(Cc2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H23Cl2F2NO2S/c1-33(31,32)25(18-11-22(28)13-23(29)12-18)19-14-30(15-19)24(17-4-8-21(27)9-5-17)10-16-2-6-20(26)7-3-16/h2-9,11-13,19,24-25H,10,14-15H2,1H3
InChIKeyVYAWPZGMBNWMLF-UHFFFAOYSA-N
MW510.43 g/mol
LogP6.27
Rot. Bonds7

About 1-[1,2-bis(4-chlorophenyl)ethyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidine

1-[1,2-bis(4-chlorophenyl)ethyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidine (PubChem CID 22506733) has the molecular formula C25H23Cl2F2NO2S and a molecular weight of 510.43 g/mol. Its IUPAC name is 1-[1,2-bis(4-chlorophenyl)ethyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidine.

Molecular Properties

Compound Name1-[1,2-bis(4-chlorophenyl)ethyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidine
PubChem CID22506733
Molecular FormulaC25H23Cl2F2NO2S
Molecular Weight510.43 g/mol
Exact Mass509.08
IUPAC Name1-[1,2-bis(4-chlorophenyl)ethyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidine
SMILESCS(=O)(=O)C(c1cc(F)cc(F)c1)C1CN(C(Cc2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H23Cl2F2NO2S/c1-33(31,32)25(18-11-22(28)13-23(29)12-18)19-14-30(15-19)24(17-4-8-21(27)9-5-17)10-16-2-6-20(26)7-3-16/h2-9,11-13,19,24-25H,10,14-15H2,1H3
InChIKeyVYAWPZGMBNWMLF-UHFFFAOYSA-N
XLogP6.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1,2-bis(4-chlorophenyl)ethyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidine?
The IUPAC name of 1-[1,2-bis(4-chlorophenyl)ethyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidine (CID 22506733) is 1-[1,2-bis(4-chlorophenyl)ethyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidine.
What is the SMILES notation for 1-[1,2-bis(4-chlorophenyl)ethyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidine?
The canonical SMILES for 1-[1,2-bis(4-chlorophenyl)ethyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidine is CS(=O)(=O)C(c1cc(F)cc(F)c1)C1CN(C(Cc2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[1,2-bis(4-chlorophenyl)ethyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidine?
The InChIKey is VYAWPZGMBNWMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2F2NO2S/c1-33(31,32)25(18-11-22(28)13-23(29)12-18)19-14-30(15-19)24(17-4-8-21(27)9-5-17)10-16-2-6-20(26)7-3-16/h2-9,11-13,19,24-25H,10,14-15H2,1H3.
What are the key properties of 1-[1,2-bis(4-chlorophenyl)ethyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidine?
1-[1,2-bis(4-chlorophenyl)ethyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidine has a molecular weight of 510.43 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-bis(4-chlorophenyl)ethyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidine is sourced from PubChem (CID 22506733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).