1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine

C25H23Cl2F2NO2S — CID 68585556

IUPAC1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine
SMILESCC1([C@H](c2cc(F)cc(F)c2)S(C)(=O)=O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H23Cl2F2NO2S/c1-25(24(33(2,31)32)18-11-21(28)13-22(29)12-18)14-30(15-25)23(16-3-7-19(26)8-4-16)17-5-9-20(27)10-6-17/h3-13,23-24H,14-15H2,1-2H3/t24-/m0/s1
InChIKeyLSFVAWPBOKTUNC-DEOSSOPVSA-N
MW510.43 g/mol
LogP6.47
Rot. Bonds6

About 1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine

1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine (PubChem CID 68585556) has the molecular formula C25H23Cl2F2NO2S and a molecular weight of 510.43 g/mol. Its IUPAC name is 1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine.

Molecular Properties

Compound Name1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine
PubChem CID68585556
Molecular FormulaC25H23Cl2F2NO2S
Molecular Weight510.43 g/mol
Exact Mass509.08
IUPAC Name1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine
SMILESCC1([C@H](c2cc(F)cc(F)c2)S(C)(=O)=O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H23Cl2F2NO2S/c1-25(24(33(2,31)32)18-11-21(28)13-22(29)12-18)14-30(15-25)23(16-3-7-19(26)8-4-16)17-5-9-20(27)10-6-17/h3-13,23-24H,14-15H2,1-2H3/t24-/m0/s1
InChIKeyLSFVAWPBOKTUNC-DEOSSOPVSA-N
XLogP6.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine?
The IUPAC name of 1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine (CID 68585556) is 1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine.
What is the SMILES notation for 1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine?
The canonical SMILES for 1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine is CC1([C@H](c2cc(F)cc(F)c2)S(C)(=O)=O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine?
The InChIKey is LSFVAWPBOKTUNC-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23Cl2F2NO2S/c1-25(24(33(2,31)32)18-11-21(28)13-22(29)12-18)14-30(15-25)23(16-3-7-19(26)8-4-16)17-5-9-20(27)10-6-17/h3-13,23-24H,14-15H2,1-2H3/t24-/m0/s1.
What are the key properties of 1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine?
1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine has a molecular weight of 510.43 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine is sourced from PubChem (CID 68585556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).