3,5-bis(trifluoromethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]benzenesulfonamide

C19H15F9N2O2S — CID 42625712

IUPAC3,5-bis(trifluoromethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CN(Cc2ccc(C(F)(F)F)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15F9N2O2S/c20-17(21,22)12-3-1-11(2-4-12)8-30-9-15(10-30)29-33(31,32)16-6-13(18(23,24)25)5-14(7-16)19(26,27)28/h1-7,15,29H,8-10H2
InChIKeyOHWJDBXSJBJOFU-UHFFFAOYSA-N
MW506.39 g/mol
LogP4.91
Rot. Bonds5

About 3,5-bis(trifluoromethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]benzenesulfonamide

3,5-bis(trifluoromethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]benzenesulfonamide (PubChem CID 42625712) has the molecular formula C19H15F9N2O2S and a molecular weight of 506.39 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]benzenesulfonamide
PubChem CID42625712
Molecular FormulaC19H15F9N2O2S
Molecular Weight506.39 g/mol
Exact Mass506.07
IUPAC Name3,5-bis(trifluoromethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CN(Cc2ccc(C(F)(F)F)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15F9N2O2S/c20-17(21,22)12-3-1-11(2-4-12)8-30-9-15(10-30)29-33(31,32)16-6-13(18(23,24)25)5-14(7-16)19(26,27)28/h1-7,15,29H,8-10H2
InChIKeyOHWJDBXSJBJOFU-UHFFFAOYSA-N
XLogP4.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]benzenesulfonamide?
The IUPAC name of 3,5-bis(trifluoromethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]benzenesulfonamide (CID 42625712) is 3,5-bis(trifluoromethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3,5-bis(trifluoromethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3,5-bis(trifluoromethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]benzenesulfonamide is O=S(=O)(NC1CN(Cc2ccc(C(F)(F)F)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3,5-bis(trifluoromethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]benzenesulfonamide?
The InChIKey is OHWJDBXSJBJOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F9N2O2S/c20-17(21,22)12-3-1-11(2-4-12)8-30-9-15(10-30)29-33(31,32)16-6-13(18(23,24)25)5-14(7-16)19(26,27)28/h1-7,15,29H,8-10H2.
What are the key properties of 3,5-bis(trifluoromethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]benzenesulfonamide?
3,5-bis(trifluoromethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]benzenesulfonamide has a molecular weight of 506.39 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 42625712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).