(2R)-N-[2-chloro-4-ethylsulfonyl-3-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C17H23ClF3N3O6S2 — CID 10142818

IUPAC(2R)-N-[2-chloro-4-ethylsulfonyl-3-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H23ClF3N3O6S2/c1-4-32(29,30)12-6-5-11(22-15(25)16(2,26)17(19,20)21)13(18)14(12)23-7-9-24(10-8-23)31(3,27)28/h5-6,26H,4,7-10H2,1-3H3,(H,22,25)/t16-/m1/s1
InChIKeyLIJHYTBSBLOCOU-MRXNPFEDSA-N
MW521.97 g/mol
LogP1.47
Rot. Bonds6

About (2R)-N-[2-chloro-4-ethylsulfonyl-3-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

(2R)-N-[2-chloro-4-ethylsulfonyl-3-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 10142818) has the molecular formula C17H23ClF3N3O6S2 and a molecular weight of 521.97 g/mol. Its IUPAC name is (2R)-N-[2-chloro-4-ethylsulfonyl-3-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-[2-chloro-4-ethylsulfonyl-3-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID10142818
Molecular FormulaC17H23ClF3N3O6S2
Molecular Weight521.97 g/mol
Exact Mass521.07
IUPAC Name(2R)-N-[2-chloro-4-ethylsulfonyl-3-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H23ClF3N3O6S2/c1-4-32(29,30)12-6-5-11(22-15(25)16(2,26)17(19,20)21)13(18)14(12)23-7-9-24(10-8-23)31(3,27)28/h5-6,26H,4,7-10H2,1-3H3,(H,22,25)/t16-/m1/s1
InChIKeyLIJHYTBSBLOCOU-MRXNPFEDSA-N
XLogP1.47
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.97
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-[2-chloro-4-ethylsulfonyl-3-(4-methylpiperazin-1-yl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 10115319
N-(2-chloro-4-ethylsulfonyl-3-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 23439452
N-[3-(4-acetylpiperazin-1-yl)-2-chloro-4-propan-2-ylsulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 23439398
N-[2,3-dichloro-4-(3-hydroxypyrrolidin-1-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 18546996
N-[2,3-dichloro-4-(2-hydroxyethylsulfamoyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 18546997
N-[2,3-dichloro-4-(phenylsulfamoyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 18546999
N-(2-chloro-4-propylsulfonylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287187
4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethylbenzamide
CID 23439490
N-[2,3-dichloro-4-[methyl(phenyl)sulfamoyl]phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 18546984
N-(2-chlorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287271
(2R)-N-[2-chloro-4-(2-oxopyrrolidin-1-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 102461226
N-[2,3-dichloro-4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 18547014

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-chloro-4-ethylsulfonyl-3-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2R)-N-[2-chloro-4-ethylsulfonyl-3-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 10142818) is (2R)-N-[2-chloro-4-ethylsulfonyl-3-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2R)-N-[2-chloro-4-ethylsulfonyl-3-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2R)-N-[2-chloro-4-ethylsulfonyl-3-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is CCS(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (2R)-N-[2-chloro-4-ethylsulfonyl-3-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is LIJHYTBSBLOCOU-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23ClF3N3O6S2/c1-4-32(29,30)12-6-5-11(22-15(25)16(2,26)17(19,20)21)13(18)14(12)23-7-9-24(10-8-23)31(3,27)28/h5-6,26H,4,7-10H2,1-3H3,(H,22,25)/t16-/m1/s1.
What are the key properties of (2R)-N-[2-chloro-4-ethylsulfonyl-3-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
(2R)-N-[2-chloro-4-ethylsulfonyl-3-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 521.97 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-chloro-4-ethylsulfonyl-3-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 10142818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).