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

C21H27F3N2O2S — CID 68555479

IUPAC2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2-propan-2-ylanilino)propan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(CNc2ccccc2C(C)C)C(F)(F)F)c(C)c1
InChIInChI=1S/C21H27F3N2O2S/c1-13(2)17-8-6-7-9-18(17)25-12-19(21(22,23)24)26-29(27,28)20-15(4)10-14(3)11-16(20)5/h6-11,13,19,25-26H,12H2,1-5H3
InChIKeyDNGUJLGZORDNHG-UHFFFAOYSA-N
MW428.52 g/mol
LogP5.06
Rot. Bonds7

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

2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2-propan-2-ylanilino)propan-2-yl]benzenesulfonamide (PubChem CID 68555479) has the molecular formula C21H27F3N2O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2-propan-2-ylanilino)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2-propan-2-ylanilino)propan-2-yl]benzenesulfonamide
PubChem CID68555479
Molecular FormulaC21H27F3N2O2S
Molecular Weight428.52 g/mol
Exact Mass428.17
IUPAC Name2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2-propan-2-ylanilino)propan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(CNc2ccccc2C(C)C)C(F)(F)F)c(C)c1
InChIInChI=1S/C21H27F3N2O2S/c1-13(2)17-8-6-7-9-18(17)25-12-19(21(22,23)24)26-29(27,28)20-15(4)10-14(3)11-16(20)5/h6-11,13,19,25-26H,12H2,1-5H3
InChIKeyDNGUJLGZORDNHG-UHFFFAOYSA-N
XLogP5.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylanilino)propan-2-yl]benzenesulfonamide
CID 59203613
N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168492
N-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168090
N-(2-fluorophenyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43890221
N-(2-ethylphenyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43890217
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[3-(trifluoromethoxy)phenoxy]propan-2-yl]benzenesulfonamide
CID 25168087
N-[1-(2-methoxyphenyl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 43874177
N-[3-(4-bromophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25169426
N-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168353
2,4,6-trimethyl-N-(1-phenylethyl)benzenesulfonamide
CID 3700148
3,3,3-trifluoro-2-[(2-propan-2-ylanilino)methyl]propanenitrile
CID 103366917
2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide
CID 25161194

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2-propan-2-ylanilino)propan-2-yl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2-propan-2-ylanilino)propan-2-yl]benzenesulfonamide (CID 68555479) is 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2-propan-2-ylanilino)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2-propan-2-ylanilino)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2-propan-2-ylanilino)propan-2-yl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(CNc2ccccc2C(C)C)C(F)(F)F)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2-propan-2-ylanilino)propan-2-yl]benzenesulfonamide?
The InChIKey is DNGUJLGZORDNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O2S/c1-13(2)17-8-6-7-9-18(17)25-12-19(21(22,23)24)26-29(27,28)20-15(4)10-14(3)11-16(20)5/h6-11,13,19,25-26H,12H2,1-5H3.
What are the key properties of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2-propan-2-ylanilino)propan-2-yl]benzenesulfonamide?
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2-propan-2-ylanilino)propan-2-yl]benzenesulfonamide has a molecular weight of 428.52 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 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-propan-2-ylanilino)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 68555479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).