4-(3-chloro-2-cyanophenoxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide

C20H11ClF4N2O3S — CID 3816310

IUPAC4-(3-chloro-2-cyanophenoxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESN#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2F)cc1
InChIInChI=1S/C20H11ClF4N2O3S/c21-16-4-2-6-18(14(16)11-26)30-12-7-9-13(10-8-12)31(28,29)27-17-5-1-3-15(19(17)22)20(23,24)25/h1-10,27H
InChIKeyPWBBLCSPCQGQDF-UHFFFAOYSA-N
MW470.83 g/mol
LogP5.96
Rot. Bonds5

About 4-(3-chloro-2-cyanophenoxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide

4-(3-chloro-2-cyanophenoxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 3816310) has the molecular formula C20H11ClF4N2O3S and a molecular weight of 470.83 g/mol. Its IUPAC name is 4-(3-chloro-2-cyanophenoxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(3-chloro-2-cyanophenoxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID3816310
Molecular FormulaC20H11ClF4N2O3S
Molecular Weight470.83 g/mol
Exact Mass470.01
IUPAC Name4-(3-chloro-2-cyanophenoxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESN#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2F)cc1
InChIInChI=1S/C20H11ClF4N2O3S/c21-16-4-2-6-18(14(16)11-26)30-12-7-9-13(10-8-12)31(28,29)27-17-5-1-3-15(19(17)22)20(23,24)25/h1-10,27H
InChIKeyPWBBLCSPCQGQDF-UHFFFAOYSA-N
XLogP5.96
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.83
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-tert-butylphenyl)-4-(3-chloro-2-cyanophenoxy)benzenesulfonamide
CID 3765000
2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile
CID 21062512
N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 5013435
4-(3-chloro-2-cyanophenoxy)-N-(3-oxo-1H-2-benzofuran-5-yl)benzenesulfonamide
CID 3291661
4-(3-chloro-2-cyanophenoxy)-N-[(2,5-dimethoxyphenyl)methyl]benzenesulfonamide
CID 3868728
methyl 3-[[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylamino]-4-methylsulfonylthiophene-2-carboxylate
CID 3773867
4-(3-chloro-2-cyanophenoxy)-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 6733541
4-(2-chlorophenoxy)-N-naphthalen-1-ylbenzenesulfonamide
CID 3535745
4-(3-chloro-2-cyanophenoxy)-N-[4-chloro-3-[(3S)-3-(dimethylamino)butan-2-yl]oxyphenyl]benzenesulfonamide
CID 10230368
N-(2-chlorophenyl)-4-(2-methylphenoxy)benzenesulfonamide
CID 3508637
4-(2-chlorophenoxy)-N-(2-methylphenyl)benzenesulfonamide
CID 3530960
2-[4-(3-chloro-2-cyanophenoxy)phenoxy]-5-[4-[4-(3-chloro-2-cyanophenoxy)phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 90192191

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-cyanophenoxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-(3-chloro-2-cyanophenoxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 3816310) is 4-(3-chloro-2-cyanophenoxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-(3-chloro-2-cyanophenoxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-(3-chloro-2-cyanophenoxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide is N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2F)cc1.
What is the InChIKey of 4-(3-chloro-2-cyanophenoxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is PWBBLCSPCQGQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF4N2O3S/c21-16-4-2-6-18(14(16)11-26)30-12-7-9-13(10-8-12)31(28,29)27-17-5-1-3-15(19(17)22)20(23,24)25/h1-10,27H.
What are the key properties of 4-(3-chloro-2-cyanophenoxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide?
4-(3-chloro-2-cyanophenoxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 470.83 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-cyanophenoxy)-N-[2-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 3816310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).