1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide

C25H27FN2O2S — CID 141357554

IUPAC1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide
SMILESCc1ccc(C(c2ccc(C)cc2)N2CC(CS(=O)(=O)Nc3cccc(F)c3)C2)cc1
InChIInChI=1S/C25H27FN2O2S/c1-18-6-10-21(11-7-18)25(22-12-8-19(2)9-13-22)28-15-20(16-28)17-31(29,30)27-24-5-3-4-23(26)14-24/h3-14,20,25,27H,15-17H2,1-2H3
InChIKeyKAXZZHSECAGMRB-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.91
Rot. Bonds7

About 1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide

1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide (PubChem CID 141357554) has the molecular formula C25H27FN2O2S and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound Name1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide
PubChem CID141357554
Molecular FormulaC25H27FN2O2S
Molecular Weight438.57 g/mol
Exact Mass438.18
IUPAC Name1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide
SMILESCc1ccc(C(c2ccc(C)cc2)N2CC(CS(=O)(=O)Nc3cccc(F)c3)C2)cc1
InChIInChI=1S/C25H27FN2O2S/c1-18-6-10-21(11-7-18)25(22-12-8-19(2)9-13-22)28-15-20(16-28)17-31(29,30)27-24-5-3-4-23(26)14-24/h3-14,20,25,27H,15-17H2,1-2H3
InChIKeyKAXZZHSECAGMRB-UHFFFAOYSA-N
XLogP4.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide?
The IUPAC name of 1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide (CID 141357554) is 1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide.
What is the SMILES notation for 1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide?
The canonical SMILES for 1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide is Cc1ccc(C(c2ccc(C)cc2)N2CC(CS(=O)(=O)Nc3cccc(F)c3)C2)cc1.
What is the InChIKey of 1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide?
The InChIKey is KAXZZHSECAGMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2S/c1-18-6-10-21(11-7-18)25(22-12-8-19(2)9-13-22)28-15-20(16-28)17-31(29,30)27-24-5-3-4-23(26)14-24/h3-14,20,25,27H,15-17H2,1-2H3.
What are the key properties of 1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide?
1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide has a molecular weight of 438.57 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 141357554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).