3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C21H26F3NO2S — CID 4546210

IUPAC3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H26F3NO2S/c1-19(2,3)15-10-16(20(4,5)6)13-18(12-15)28(26,27)25-17-9-7-8-14(11-17)21(22,23)24/h7-13,25H,1-6H3
InChIKeyZNCKIVKHBLSMIV-UHFFFAOYSA-N
MW413.51 g/mol
LogP6.10
Rot. Bonds3

About 3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 4546210) has the molecular formula C21H26F3NO2S and a molecular weight of 413.51 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID4546210
Molecular FormulaC21H26F3NO2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC Name3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H26F3NO2S/c1-19(2,3)15-10-16(20(4,5)6)13-18(12-15)28(26,27)25-17-9-7-8-14(11-17)21(22,23)24/h7-13,25H,1-6H3
InChIKeyZNCKIVKHBLSMIV-UHFFFAOYSA-N
XLogP6.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-methyl-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-disulfonamide
CID 49186446
N-(3-bromophenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 3372952
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3860471
N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 1069109
3-[(4-fluorophenyl)sulfonylamino]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 17424474
2-fluoro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 5088355
4-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 22774180
2,3-dichloro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2107587
4-phenoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3478087
1-[[4-(sulfinatoamino)phenyl]sulfonylamino]-3-(trifluoromethyl)benzene
CID 162773483
N-(3,4-dichlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3827333
N-[3-(trifluoromethyl)phenyl]naphthalene-1-sulfonamide
CID 3814100

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 4546210) is 3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is ZNCKIVKHBLSMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO2S/c1-19(2,3)15-10-16(20(4,5)6)13-18(12-15)28(26,27)25-17-9-7-8-14(11-17)21(22,23)24/h7-13,25H,1-6H3.
What are the key properties of 3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 413.51 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 4546210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).