4-(trifluoromethoxy)-N-[4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-2-yl]benzenesulfonamide

C17H12F9NO3S — CID 164862079

IUPAC4-(trifluoromethoxy)-N-[4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-2-yl]benzenesulfonamide
SMILESO=S(=O)(NC(Cc1cc(F)c(F)cc1F)CC(F)(F)F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H12F9NO3S/c18-13-7-15(20)14(19)6-9(13)5-10(8-16(21,22)23)27-31(28,29)12-3-1-11(2-4-12)30-17(24,25)26/h1-4,6-7,10,27H,5,8H2
InChIKeyFVCKIRYLDAHZEM-UHFFFAOYSA-N
MW481.34 g/mol
LogP4.84
Rot. Bonds7

About 4-(trifluoromethoxy)-N-[4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-2-yl]benzenesulfonamide

4-(trifluoromethoxy)-N-[4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-2-yl]benzenesulfonamide (PubChem CID 164862079) has the molecular formula C17H12F9NO3S and a molecular weight of 481.34 g/mol. Its IUPAC name is 4-(trifluoromethoxy)-N-[4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(trifluoromethoxy)-N-[4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-2-yl]benzenesulfonamide
PubChem CID164862079
Molecular FormulaC17H12F9NO3S
Molecular Weight481.34 g/mol
Exact Mass481.04
IUPAC Name4-(trifluoromethoxy)-N-[4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-2-yl]benzenesulfonamide
SMILESO=S(=O)(NC(Cc1cc(F)c(F)cc1F)CC(F)(F)F)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H12F9NO3S/c18-13-7-15(20)14(19)6-9(13)5-10(8-16(21,22)23)27-31(28,29)12-3-1-11(2-4-12)30-17(24,25)26/h1-4,6-7,10,27H,5,8H2
InChIKeyFVCKIRYLDAHZEM-UHFFFAOYSA-N
XLogP4.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-(3-bromophenyl)-4,4,4-trifluorobutan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862440
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3543365
(3R)-4-phenyl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid
CID 170430308
N-[(2R)-1-aminopropan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 104873326
N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862097
N-(4-bromo-2,6-difluorophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 21065087
4-(trifluoromethoxy)benzenesulfonohydrazide
CID 2744727
N-[(3,5-difluorophenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3258852
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18097068
N-(6-methylheptan-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154344
diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
CID 3716840
N-(2-fluoro-4-iodophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 3807348

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethoxy)-N-[4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-2-yl]benzenesulfonamide?
The IUPAC name of 4-(trifluoromethoxy)-N-[4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-2-yl]benzenesulfonamide (CID 164862079) is 4-(trifluoromethoxy)-N-[4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-(trifluoromethoxy)-N-[4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-(trifluoromethoxy)-N-[4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-2-yl]benzenesulfonamide is O=S(=O)(NC(Cc1cc(F)c(F)cc1F)CC(F)(F)F)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethoxy)-N-[4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-2-yl]benzenesulfonamide?
The InChIKey is FVCKIRYLDAHZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F9NO3S/c18-13-7-15(20)14(19)6-9(13)5-10(8-16(21,22)23)27-31(28,29)12-3-1-11(2-4-12)30-17(24,25)26/h1-4,6-7,10,27H,5,8H2.
What are the key properties of 4-(trifluoromethoxy)-N-[4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-2-yl]benzenesulfonamide?
4-(trifluoromethoxy)-N-[4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-2-yl]benzenesulfonamide has a molecular weight of 481.34 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethoxy)-N-[4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 164862079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).