N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol

C17H11F12NO5S2 — CID 171100231

IUPACN-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol
SMILESCO.O=S(=O)(NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H7F12NO4S2.CH4O/c17-13(18,19)7-1-8(14(20,21)22)4-11(3-7)34(30,31)29-35(32,33)12-5-9(15(23,24)25)2-10(6-12)16(26,27)28;1-2/h1-6,29H;2H,1H3
InChIKeyASODIUZOELGASY-UHFFFAOYSA-N
MW601.39 g/mol
LogP5.04
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol

N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol (PubChem CID 171100231) has the molecular formula C17H11F12NO5S2 and a molecular weight of 601.39 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol
PubChem CID171100231
Molecular FormulaC17H11F12NO5S2
Molecular Weight601.39 g/mol
Exact Mass600.99
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol
SMILESCO.O=S(=O)(NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H7F12NO4S2.CH4O/c17-13(18,19)7-1-8(14(20,21)22)4-11(3-7)34(30,31)29-35(32,33)12-5-9(15(23,24)25)2-10(6-12)16(26,27)28;1-2/h1-6,29H;2H,1H3
InChIKeyASODIUZOELGASY-UHFFFAOYSA-N
XLogP5.04
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.39
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 102339806
N-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2804037
N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 167364853
N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 8716782
N-(4-methylsulfonylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 26950039
N-(2,2-dimethoxyethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 3436267
1-(3-methylbuta-1,3-dien-2-ylsulfonyl)-3,5-bis(trifluoromethyl)benzene
CID 132553792
1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene
CID 146412406
N-(2-fluorophenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 51557585
3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 143940241
1,3-bis(trifluoromethyl)-5-(trifluoromethylsulfonylmethylsulfonyl)benzene
CID 10574320
N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 166690684

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol (CID 171100231) is N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol is CO.O=S(=O)(NS(=O)(=O)c1cc(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]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol?
The InChIKey is ASODIUZOELGASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F12NO4S2.CH4O/c17-13(18,19)7-1-8(14(20,21)22)4-11(3-7)34(30,31)29-35(32,33)12-5-9(15(23,24)25)2-10(6-12)16(26,27)28;1-2/h1-6,29H;2H,1H3.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol?
N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol has a molecular weight of 601.39 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol is sourced from PubChem (CID 171100231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).