N-[3-(4-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C19H18ClF3N2O3S — CID 25167956

IUPACN-[3-(4-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(COc2ccc(Cl)cc2C#N)C(F)(F)F)c(C)c1
InChIInChI=1S/C19H18ClF3N2O3S/c1-11-6-12(2)18(13(3)7-11)29(26,27)25-17(19(21,22)23)10-28-16-5-4-15(20)8-14(16)9-24/h4-8,17,25H,10H2,1-3H3
InChIKeyZEMQFKBDALIXGK-UHFFFAOYSA-N
MW446.88 g/mol
LogP4.43
Rot. Bonds6

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

N-[3-(4-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 25167956) has the molecular formula C19H18ClF3N2O3S and a molecular weight of 446.88 g/mol. Its IUPAC name is N-[3-(4-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID25167956
Molecular FormulaC19H18ClF3N2O3S
Molecular Weight446.88 g/mol
Exact Mass446.07
IUPAC NameN-[3-(4-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(COc2ccc(Cl)cc2C#N)C(F)(F)F)c(C)c1
InChIInChI=1S/C19H18ClF3N2O3S/c1-11-6-12(2)18(13(3)7-11)29(26,27)25-17(19(21,22)23)10-28-16-5-4-15(20)8-14(16)9-24/h4-8,17,25H,10H2,1-3H3
InChIKeyZEMQFKBDALIXGK-UHFFFAOYSA-N
XLogP4.43
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.88
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-(4-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide with MolForge

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Related Compounds

2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide
CID 25167684
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-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168353
(3R)-4-(4-chloro-2-cyanophenoxy)-3-fluorobutane-1-sulfonic acid
CID 86628727
N-[3-(5-chloro-2-methylphenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 69046271
4-chloro-2-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propoxy]benzamide
CID 76583533
5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile
CID 102722146
N-[3-(5-cyanoindol-1-yl)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11683513
N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168492
5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 22682440

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-(4-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 25167956) is N-[3-(4-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(COc2ccc(Cl)cc2C#N)C(F)(F)F)c(C)c1.
What is the InChIKey of N-[3-(4-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is ZEMQFKBDALIXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O3S/c1-11-6-12(2)18(13(3)7-11)29(26,27)25-17(19(21,22)23)10-28-16-5-4-15(20)8-14(16)9-24/h4-8,17,25H,10H2,1-3H3.
What are the key properties of N-[3-(4-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[3-(4-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 446.88 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 25167956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).