2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide

C18H17F6NO3S — CID 25167684

IUPAC2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(COc2c(F)ccc(F)c2F)C(F)(F)F)c(C)c1
InChIInChI=1S/C18H17F6NO3S/c1-9-6-10(2)17(11(3)7-9)29(26,27)25-14(18(22,23)24)8-28-16-13(20)5-4-12(19)15(16)21/h4-7,14,25H,8H2,1-3H3
InChIKeyNZZDIQWMIHNFPT-UHFFFAOYSA-N
MW441.39 g/mol
LogP4.32
Rot. Bonds6

About 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide

2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide (PubChem CID 25167684) has the molecular formula C18H17F6NO3S and a molecular weight of 441.39 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide
PubChem CID25167684
Molecular FormulaC18H17F6NO3S
Molecular Weight441.39 g/mol
Exact Mass441.08
IUPAC Name2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(COc2c(F)ccc(F)c2F)C(F)(F)F)c(C)c1
InChIInChI=1S/C18H17F6NO3S/c1-9-6-10(2)17(11(3)7-9)29(26,27)25-14(18(22,23)24)8-28-16-13(20)5-4-12(19)15(16)21/h4-7,14,25H,8H2,1-3H3
InChIKeyNZZDIQWMIHNFPT-UHFFFAOYSA-N
XLogP4.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 54.32
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-[3-(4-bromophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25169426
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[3-(trifluoromethoxy)phenoxy]propan-2-yl]benzenesulfonamide
CID 25168087
N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25167951
N-[3-(4-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25167956
2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide
CID 25161194
N-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168353
N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168492
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylanilino)propan-2-yl]benzenesulfonamide
CID 59203613
N-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168090
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2-propan-2-ylanilino)propan-2-yl]benzenesulfonamide
CID 68555479
methyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate
CID 57473954
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[5-(methylamino)-1H-indol-3-yl]propan-2-yl]benzenesulfonamide
CID 162603823

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide (CID 25167684) is 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(COc2c(F)ccc(F)c2F)C(F)(F)F)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide?
The InChIKey is NZZDIQWMIHNFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6NO3S/c1-9-6-10(2)17(11(3)7-9)29(26,27)25-14(18(22,23)24)8-28-16-13(20)5-4-12(19)15(16)21/h4-7,14,25H,8H2,1-3H3.
What are the key properties of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide?
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide has a molecular weight of 441.39 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 25167684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).