N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide

C21H20F4N2O4S — CID 135213497

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide
SMILESCC(C)N(C(=O)C(C)(O)CS(=O)(=O)c1ccc(F)cc1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F4N2O4S/c1-13(2)27(16-7-4-14(11-26)18(10-16)21(23,24)25)19(28)20(3,29)12-32(30,31)17-8-5-15(22)6-9-17/h4-10,13,29H,12H2,1-3H3
InChIKeyCSQKQUUGQHBLDX-UHFFFAOYSA-N
MW472.46 g/mol
LogP3.68
Rot. Bonds6

About N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide (PubChem CID 135213497) has the molecular formula C21H20F4N2O4S and a molecular weight of 472.46 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide
PubChem CID135213497
Molecular FormulaC21H20F4N2O4S
Molecular Weight472.46 g/mol
Exact Mass472.11
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide
SMILESCC(C)N(C(=O)C(C)(O)CS(=O)(=O)c1ccc(F)cc1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F4N2O4S/c1-13(2)27(16-7-4-14(11-26)18(10-16)21(23,24)25)19(28)20(3,29)12-32(30,31)17-8-5-15(22)6-9-17/h4-10,13,29H,12H2,1-3H3
InChIKeyCSQKQUUGQHBLDX-UHFFFAOYSA-N
XLogP3.68
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-N-deuterio-2-deuteriooxy-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 25207708
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11635858
(2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 46893554
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-prop-1-en-2-ylphenyl)sulfonylpropanamide
CID 174315383
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
CID 56645908
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
3-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
CID 123854810
(2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 122661353
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043703
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 174838067

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide (CID 135213497) is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide is CC(C)N(C(=O)C(C)(O)CS(=O)(=O)c1ccc(F)cc1)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide?
The InChIKey is CSQKQUUGQHBLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O4S/c1-13(2)27(16-7-4-14(11-26)18(10-16)21(23,24)25)19(28)20(3,29)12-32(30,31)17-8-5-15(22)6-9-17/h4-10,13,29H,12H2,1-3H3.
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide has a molecular weight of 472.46 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 135213497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).