3-[(S)-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylmethyl]-N-methylaniline

C25H26Cl2N2O2S — CID 68585365

IUPAC3-[(S)-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylmethyl]-N-methylaniline
SMILESCNc1cccc([C@H](C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1
InChIInChI=1S/C25H26Cl2N2O2S/c1-28-23-5-3-4-19(14-23)25(32(2,30)31)20-15-29(16-20)24(17-6-10-21(26)11-7-17)18-8-12-22(27)13-9-18/h3-14,20,24-25,28H,15-16H2,1-2H3/t25-/m1/s1
InChIKeyWWXKHDJLZVUUMW-RUZDIDTESA-N
MW489.47 g/mol
LogP5.84
Rot. Bonds7

About 3-[(S)-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylmethyl]-N-methylaniline

3-[(S)-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylmethyl]-N-methylaniline (PubChem CID 68585365) has the molecular formula C25H26Cl2N2O2S and a molecular weight of 489.47 g/mol. Its IUPAC name is 3-[(S)-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylmethyl]-N-methylaniline.

Molecular Properties

Compound Name3-[(S)-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylmethyl]-N-methylaniline
PubChem CID68585365
Molecular FormulaC25H26Cl2N2O2S
Molecular Weight489.47 g/mol
Exact Mass488.11
IUPAC Name3-[(S)-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylmethyl]-N-methylaniline
SMILESCNc1cccc([C@H](C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1
InChIInChI=1S/C25H26Cl2N2O2S/c1-28-23-5-3-4-19(14-23)25(32(2,30)31)20-15-29(16-20)24(17-6-10-21(26)11-7-17)18-8-12-22(27)13-9-18/h3-14,20,24-25,28H,15-16H2,1-2H3/t25-/m1/s1
InChIKeyWWXKHDJLZVUUMW-RUZDIDTESA-N
XLogP5.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylmethyl]-N-methylaniline?
The IUPAC name of 3-[(S)-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylmethyl]-N-methylaniline (CID 68585365) is 3-[(S)-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylmethyl]-N-methylaniline.
What is the SMILES notation for 3-[(S)-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylmethyl]-N-methylaniline?
The canonical SMILES for 3-[(S)-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylmethyl]-N-methylaniline is CNc1cccc([C@H](C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1.
What is the InChIKey of 3-[(S)-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylmethyl]-N-methylaniline?
The InChIKey is WWXKHDJLZVUUMW-RUZDIDTESA-N. The full InChI is InChI=1S/C25H26Cl2N2O2S/c1-28-23-5-3-4-19(14-23)25(32(2,30)31)20-15-29(16-20)24(17-6-10-21(26)11-7-17)18-8-12-22(27)13-9-18/h3-14,20,24-25,28H,15-16H2,1-2H3/t25-/m1/s1.
What are the key properties of 3-[(S)-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylmethyl]-N-methylaniline?
3-[(S)-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylmethyl]-N-methylaniline has a molecular weight of 489.47 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylmethyl]-N-methylaniline is sourced from PubChem (CID 68585365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).