2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide

C21H21F3N2O3S — CID 25161194

IUPAC2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(COc2ccnc3ccccc23)C(F)(F)F)c(C)c1
InChIInChI=1S/C21H21F3N2O3S/c1-13-10-14(2)20(15(3)11-13)30(27,28)26-19(21(22,23)24)12-29-18-8-9-25-17-7-5-4-6-16(17)18/h4-11,19,26H,12H2,1-3H3
InChIKeyBIEHQHCWOKOOQV-UHFFFAOYSA-N
MW438.47 g/mol
LogP4.45
Rot. Bonds6

About 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide

2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide (PubChem CID 25161194) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide
PubChem CID25161194
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC Name2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(COc2ccnc3ccccc23)C(F)(F)F)c(C)c1
InChIInChI=1S/C21H21F3N2O3S/c1-13-10-14(2)20(15(3)11-13)30(27,28)26-19(21(22,23)24)12-29-18-8-9-25-17-7-5-4-6-16(17)18/h4-11,19,26H,12H2,1-3H3
InChIKeyBIEHQHCWOKOOQV-UHFFFAOYSA-N
XLogP4.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[3-(trifluoromethoxy)phenoxy]propan-2-yl]benzenesulfonamide
CID 25168087
N-[3-(4-bromophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25169426
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-(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
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-(2-propan-2-ylanilino)propan-2-yl]benzenesulfonamide
CID 68555479
4-(trifluoromethoxy)quinoline
CID 118835416
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[5-(methylamino)-1H-indol-3-yl]propan-2-yl]benzenesulfonamide
CID 162603823
methyl 2-quinolin-4-yloxyacetate
CID 151479480
2-methoxy-5-methyl-N-(quinolin-4-ylmethyl)benzenesulfonamide
CID 110734272
N-[1-(2-methoxyphenyl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 43874177

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide (CID 25161194) is 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(COc2ccnc3ccccc23)C(F)(F)F)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide?
The InChIKey is BIEHQHCWOKOOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c1-13-10-14(2)20(15(3)11-13)30(27,28)26-19(21(22,23)24)12-29-18-8-9-25-17-7-5-4-6-16(17)18/h4-11,19,26H,12H2,1-3H3.
What are the key properties of 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide?
2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide has a molecular weight of 438.47 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 25161194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).