N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C20H24F3NO2S2 — CID 25168492

IUPACN-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(CSc2c(C)cccc2C)C(F)(F)F)c(C)c1
InChIInChI=1S/C20H24F3NO2S2/c1-12-9-15(4)19(16(5)10-12)28(25,26)24-17(20(21,22)23)11-27-18-13(2)7-6-8-14(18)3/h6-10,17,24H,11H2,1-5H3
InChIKeyPCWXIERRDRUIJH-UHFFFAOYSA-N
MW431.55 g/mol
LogP5.23
Rot. Bonds6

About N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 25168492) has the molecular formula C20H24F3NO2S2 and a molecular weight of 431.55 g/mol. Its IUPAC name is N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID25168492
Molecular FormulaC20H24F3NO2S2
Molecular Weight431.55 g/mol
Exact Mass431.12
IUPAC NameN-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(CSc2c(C)cccc2C)C(F)(F)F)c(C)c1
InChIInChI=1S/C20H24F3NO2S2/c1-12-9-15(4)19(16(5)10-12)28(25,26)24-17(20(21,22)23)11-27-18-13(2)7-6-8-14(18)3/h6-10,17,24H,11H2,1-5H3
InChIKeyPCWXIERRDRUIJH-UHFFFAOYSA-N
XLogP5.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168090
N-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168353
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[3-(trifluoromethoxy)phenoxy]propan-2-yl]benzenesulfonamide
CID 25168087
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2-propan-2-ylanilino)propan-2-yl]benzenesulfonamide
CID 68555479
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylanilino)propan-2-yl]benzenesulfonamide
CID 59203613
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-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide
CID 25167684
N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25167951
N-[3-(2,6-dichlorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 69043622
2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide
CID 25161194
2,4,6-trimethyl-N-(1-phenylethyl)benzenesulfonamide
CID 3700148
N-[3-(2,3-dichlorophenyl)sulfanyl-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 69045400

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 25168492) is N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(CSc2c(C)cccc2C)C(F)(F)F)c(C)c1.
What is the InChIKey of N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is PCWXIERRDRUIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO2S2/c1-12-9-15(4)19(16(5)10-12)28(25,26)24-17(20(21,22)23)11-27-18-13(2)7-6-8-14(18)3/h6-10,17,24H,11H2,1-5H3.
What are the key properties of N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 431.55 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 25168492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).