1-[bis(4-chlorophenyl)methyl]-3-[(3,5-dichlorophenyl)-methylsulfonylmethyl]azetidin-3-ol

C24H21Cl4NO3S — CID 22565296

IUPAC1-[bis(4-chlorophenyl)methyl]-3-[(3,5-dichlorophenyl)-methylsulfonylmethyl]azetidin-3-ol
SMILESCS(=O)(=O)C(c1cc(Cl)cc(Cl)c1)C1(O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H21Cl4NO3S/c1-33(31,32)23(17-10-20(27)12-21(28)11-17)24(30)13-29(14-24)22(15-2-6-18(25)7-3-15)16-4-8-19(26)9-5-16/h2-12,22-23,30H,13-14H2,1H3
InChIKeyKCPZGYORFXARTJ-UHFFFAOYSA-N
MW545.32 g/mol
LogP6.22
Rot. Bonds6

About 1-[bis(4-chlorophenyl)methyl]-3-[(3,5-dichlorophenyl)-methylsulfonylmethyl]azetidin-3-ol

1-[bis(4-chlorophenyl)methyl]-3-[(3,5-dichlorophenyl)-methylsulfonylmethyl]azetidin-3-ol (PubChem CID 22565296) has the molecular formula C24H21Cl4NO3S and a molecular weight of 545.32 g/mol. Its IUPAC name is 1-[bis(4-chlorophenyl)methyl]-3-[(3,5-dichlorophenyl)-methylsulfonylmethyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[bis(4-chlorophenyl)methyl]-3-[(3,5-dichlorophenyl)-methylsulfonylmethyl]azetidin-3-ol
PubChem CID22565296
Molecular FormulaC24H21Cl4NO3S
Molecular Weight545.32 g/mol
Exact Mass543.00
IUPAC Name1-[bis(4-chlorophenyl)methyl]-3-[(3,5-dichlorophenyl)-methylsulfonylmethyl]azetidin-3-ol
SMILESCS(=O)(=O)C(c1cc(Cl)cc(Cl)c1)C1(O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H21Cl4NO3S/c1-33(31,32)23(17-10-20(27)12-21(28)11-17)24(30)13-29(14-24)22(15-2-6-18(25)7-3-15)16-4-8-19(26)9-5-16/h2-12,22-23,30H,13-14H2,1H3
InChIKeyKCPZGYORFXARTJ-UHFFFAOYSA-N
XLogP6.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.32
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-chlorophenyl)methyl]-3-[(3,5-dichlorophenyl)-methylsulfonylmethyl]azetidin-3-ol?
The IUPAC name of 1-[bis(4-chlorophenyl)methyl]-3-[(3,5-dichlorophenyl)-methylsulfonylmethyl]azetidin-3-ol (CID 22565296) is 1-[bis(4-chlorophenyl)methyl]-3-[(3,5-dichlorophenyl)-methylsulfonylmethyl]azetidin-3-ol.
What is the SMILES notation for 1-[bis(4-chlorophenyl)methyl]-3-[(3,5-dichlorophenyl)-methylsulfonylmethyl]azetidin-3-ol?
The canonical SMILES for 1-[bis(4-chlorophenyl)methyl]-3-[(3,5-dichlorophenyl)-methylsulfonylmethyl]azetidin-3-ol is CS(=O)(=O)C(c1cc(Cl)cc(Cl)c1)C1(O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[bis(4-chlorophenyl)methyl]-3-[(3,5-dichlorophenyl)-methylsulfonylmethyl]azetidin-3-ol?
The InChIKey is KCPZGYORFXARTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl4NO3S/c1-33(31,32)23(17-10-20(27)12-21(28)11-17)24(30)13-29(14-24)22(15-2-6-18(25)7-3-15)16-4-8-19(26)9-5-16/h2-12,22-23,30H,13-14H2,1H3.
What are the key properties of 1-[bis(4-chlorophenyl)methyl]-3-[(3,5-dichlorophenyl)-methylsulfonylmethyl]azetidin-3-ol?
1-[bis(4-chlorophenyl)methyl]-3-[(3,5-dichlorophenyl)-methylsulfonylmethyl]azetidin-3-ol has a molecular weight of 545.32 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-chlorophenyl)methyl]-3-[(3,5-dichlorophenyl)-methylsulfonylmethyl]azetidin-3-ol is sourced from PubChem (CID 22565296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).