3-tert-butyl-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide

C23H21F4NO3S — CID 166453096

IUPAC3-tert-butyl-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide
SMILESCC(C)(C)c1cccc(S(=O)(=O)Nc2cc(-c3cc(F)cc(OC(F)F)c3)ccc2F)c1
InChIInChI=1S/C23H21F4NO3S/c1-23(2,3)16-5-4-6-19(12-16)32(29,30)28-21-11-14(7-8-20(21)25)15-9-17(24)13-18(10-15)31-22(26)27/h4-13,22,28H,1-3H3
InChIKeyIPJLWCXQVHRDQT-UHFFFAOYSA-N
MW467.48 g/mol
LogP6.33
Rot. Bonds6

About 3-tert-butyl-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide

3-tert-butyl-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide (PubChem CID 166453096) has the molecular formula C23H21F4NO3S and a molecular weight of 467.48 g/mol. Its IUPAC name is 3-tert-butyl-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-tert-butyl-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide
PubChem CID166453096
Molecular FormulaC23H21F4NO3S
Molecular Weight467.48 g/mol
Exact Mass467.12
IUPAC Name3-tert-butyl-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide
SMILESCC(C)(C)c1cccc(S(=O)(=O)Nc2cc(-c3cc(F)cc(OC(F)F)c3)ccc2F)c1
InChIInChI=1S/C23H21F4NO3S/c1-23(2,3)16-5-4-6-19(12-16)32(29,30)28-21-11-14(7-8-20(21)25)15-9-17(24)13-18(10-15)31-22(26)27/h4-13,22,28H,1-3H3
InChIKeyIPJLWCXQVHRDQT-UHFFFAOYSA-N
XLogP6.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]-4-fluorobenzenesulfonamide
CID 166453085
4-bromo-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide
CID 166453065
N-[5-(3-cyclopropyloxy-5-fluorophenyl)-2-fluorophenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 166453075
N-[6-[3-(difluoromethoxy)-5-fluorophenyl]-3-fluoro-2-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 166453030
N-[5-(3,5-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 142178445
6-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindole
CID 155530797
N-(2,5-difluorophenyl)-3-fluorobenzenesulfonamide
CID 8500597
(3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 155021247
6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline
CID 155021174
(6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline
CID 166937052
N-[[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 147995898
4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide
CID 22774500

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide?
The IUPAC name of 3-tert-butyl-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide (CID 166453096) is 3-tert-butyl-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for 3-tert-butyl-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide?
The canonical SMILES for 3-tert-butyl-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide is CC(C)(C)c1cccc(S(=O)(=O)Nc2cc(-c3cc(F)cc(OC(F)F)c3)ccc2F)c1.
What is the InChIKey of 3-tert-butyl-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide?
The InChIKey is IPJLWCXQVHRDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO3S/c1-23(2,3)16-5-4-6-19(12-16)32(29,30)28-21-11-14(7-8-20(21)25)15-9-17(24)13-18(10-15)31-22(26)27/h4-13,22,28H,1-3H3.
What are the key properties of 3-tert-butyl-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide?
3-tert-butyl-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide has a molecular weight of 467.48 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 166453096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).