N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C17H9F12NO2S — CID 2805818

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9F12NO2S/c18-14(19,20)9-1-8(2-10(3-9)15(21,22)23)7-30-33(31,32)13-5-11(16(24,25)26)4-12(6-13)17(27,28)29/h1-6,30H,7H2
InChIKeyAOCBSEOHMMJDRB-UHFFFAOYSA-N
MW519.31 g/mol
LogP6.24
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 2805818) has the molecular formula C17H9F12NO2S and a molecular weight of 519.31 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID2805818
Molecular FormulaC17H9F12NO2S
Molecular Weight519.31 g/mol
Exact Mass519.02
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9F12NO2S/c18-14(19,20)9-1-8(2-10(3-9)15(21,22)23)7-30-33(31,32)13-5-11(16(24,25)26)4-12(6-13)17(27,28)29/h1-6,30H,7H2
InChIKeyAOCBSEOHMMJDRB-UHFFFAOYSA-N
XLogP6.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.31
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 2805818) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is AOCBSEOHMMJDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F12NO2S/c18-14(19,20)9-1-8(2-10(3-9)15(21,22)23)7-30-33(31,32)13-5-11(16(24,25)26)4-12(6-13)17(27,28)29/h1-6,30H,7H2.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 519.31 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2805818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).