1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide

C24H21Cl2F3N2O2S — CID 141357568

IUPAC1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESO=S(=O)(CC1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H21Cl2F3N2O2S/c25-20-8-4-17(5-9-20)23(18-6-10-21(26)11-7-18)31-13-16(14-31)15-34(32,33)30-22-3-1-2-19(12-22)24(27,28)29/h1-12,16,23,30H,13-15H2
InChIKeyQZUDRPAJDCAAKO-UHFFFAOYSA-N
MW529.41 g/mol
LogP6.48
Rot. Bonds7

About 1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide

1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 141357568) has the molecular formula C24H21Cl2F3N2O2S and a molecular weight of 529.41 g/mol. Its IUPAC name is 1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID141357568
Molecular FormulaC24H21Cl2F3N2O2S
Molecular Weight529.41 g/mol
Exact Mass528.07
IUPAC Name1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESO=S(=O)(CC1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H21Cl2F3N2O2S/c25-20-8-4-17(5-9-20)23(18-6-10-21(26)11-7-18)31-13-16(14-31)15-34(32,33)30-22-3-1-2-19(12-22)24(27,28)29/h1-12,16,23,30H,13-15H2
InChIKeyQZUDRPAJDCAAKO-UHFFFAOYSA-N
XLogP6.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.41
LogP ≤ 56.48
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-chlorophenyl)methyl]azetidin-3-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of 1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide (CID 141357568) is 1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for 1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for 1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide is O=S(=O)(CC1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is QZUDRPAJDCAAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F3N2O2S/c25-20-8-4-17(5-9-20)23(18-6-10-21(26)11-7-18)31-13-16(14-31)15-34(32,33)30-22-3-1-2-19(12-22)24(27,28)29/h1-12,16,23,30H,13-15H2.
What are the key properties of 1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide?
1-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 529.41 g/mol, XLogP of 6.48, 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-chlorophenyl)methyl]azetidin-3-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 141357568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).