3-tert-butyl-N-[4-[[3-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]benzenesulfonamide

C26H25F6NO4S2 — CID 71618307

IUPAC3-tert-butyl-N-[4-[[3-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1cccc(S(=O)(=O)Nc2ccc(SCc3cc(OCC(F)(F)F)cc(OC(F)(F)F)c3)cc2)c1
InChIInChI=1S/C26H25F6NO4S2/c1-24(2,3)18-5-4-6-23(13-18)39(34,35)33-19-7-9-22(10-8-19)38-15-17-11-20(36-16-25(27,28)29)14-21(12-17)37-26(30,31)32/h4-14,33H,15-16H2,1-3H3
InChIKeyOCIKBKVJHRGDIR-UHFFFAOYSA-N
MW593.61 g/mol
LogP7.92
Rot. Bonds9

About 3-tert-butyl-N-[4-[[3-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]benzenesulfonamide

3-tert-butyl-N-[4-[[3-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]benzenesulfonamide (PubChem CID 71618307) has the molecular formula C26H25F6NO4S2 and a molecular weight of 593.61 g/mol. Its IUPAC name is 3-tert-butyl-N-[4-[[3-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-tert-butyl-N-[4-[[3-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]benzenesulfonamide
PubChem CID71618307
Molecular FormulaC26H25F6NO4S2
Molecular Weight593.61 g/mol
Exact Mass593.11
IUPAC Name3-tert-butyl-N-[4-[[3-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]benzenesulfonamide
SMILESCC(C)(C)c1cccc(S(=O)(=O)Nc2ccc(SCc3cc(OCC(F)(F)F)cc(OC(F)(F)F)c3)cc2)c1
InChIInChI=1S/C26H25F6NO4S2/c1-24(2,3)18-5-4-6-23(13-18)39(34,35)33-19-7-9-22(10-8-19)38-15-17-11-20(36-16-25(27,28)29)14-21(12-17)37-26(30,31)32/h4-14,33H,15-16H2,1-3H3
InChIKeyOCIKBKVJHRGDIR-UHFFFAOYSA-N
XLogP7.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-4-ethylbenzenesulfonamide
CID 22203492
3-[[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 58937165
2-methyl-5-[[4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 58937146
N-(4-methylsulfonylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 24662483
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-4-methylbenzenesulfonamide
CID 22203485
N-(4-ethylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154312
N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 24662739
N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide
CID 22203437
N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2465067
2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 58937063
N-[4-(2-methoxyphenoxy)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2194167
4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 3918197

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[4-[[3-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-tert-butyl-N-[4-[[3-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]benzenesulfonamide (CID 71618307) is 3-tert-butyl-N-[4-[[3-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-tert-butyl-N-[4-[[3-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-tert-butyl-N-[4-[[3-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]benzenesulfonamide is CC(C)(C)c1cccc(S(=O)(=O)Nc2ccc(SCc3cc(OCC(F)(F)F)cc(OC(F)(F)F)c3)cc2)c1.
What is the InChIKey of 3-tert-butyl-N-[4-[[3-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]benzenesulfonamide?
The InChIKey is OCIKBKVJHRGDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6NO4S2/c1-24(2,3)18-5-4-6-23(13-18)39(34,35)33-19-7-9-22(10-8-19)38-15-17-11-20(36-16-25(27,28)29)14-21(12-17)37-26(30,31)32/h4-14,33H,15-16H2,1-3H3.
What are the key properties of 3-tert-butyl-N-[4-[[3-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]benzenesulfonamide?
3-tert-butyl-N-[4-[[3-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]benzenesulfonamide has a molecular weight of 593.61 g/mol, XLogP of 7.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[4-[[3-(2,2,2-trifluoroethoxy)-5-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 71618307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).