N-[3-(4-acetylpiperazin-1-yl)-2-chloro-4-propan-2-ylsulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C19H25ClF3N3O5S — CID 23439398

IUPACN-[3-(4-acetylpiperazin-1-yl)-2-chloro-4-propan-2-ylsulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(=O)N1CCN(c2c(S(=O)(=O)C(C)C)ccc(NC(=O)C(C)(O)C(F)(F)F)c2Cl)CC1
InChIInChI=1S/C19H25ClF3N3O5S/c1-11(2)32(30,31)14-6-5-13(24-17(28)18(4,29)19(21,22)23)15(20)16(14)26-9-7-25(8-10-26)12(3)27/h5-6,11,29H,7-10H2,1-4H3,(H,24,28)
InChIKeyGPKJFSJOBJNXDQ-UHFFFAOYSA-N
MW499.94 g/mol
LogP2.44
Rot. Bonds5

About N-[3-(4-acetylpiperazin-1-yl)-2-chloro-4-propan-2-ylsulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-[3-(4-acetylpiperazin-1-yl)-2-chloro-4-propan-2-ylsulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 23439398) has the molecular formula C19H25ClF3N3O5S and a molecular weight of 499.94 g/mol. Its IUPAC name is N-[3-(4-acetylpiperazin-1-yl)-2-chloro-4-propan-2-ylsulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(4-acetylpiperazin-1-yl)-2-chloro-4-propan-2-ylsulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID23439398
Molecular FormulaC19H25ClF3N3O5S
Molecular Weight499.94 g/mol
Exact Mass499.12
IUPAC NameN-[3-(4-acetylpiperazin-1-yl)-2-chloro-4-propan-2-ylsulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(=O)N1CCN(c2c(S(=O)(=O)C(C)C)ccc(NC(=O)C(C)(O)C(F)(F)F)c2Cl)CC1
InChIInChI=1S/C19H25ClF3N3O5S/c1-11(2)32(30,31)14-6-5-13(24-17(28)18(4,29)19(21,22)23)15(20)16(14)26-9-7-25(8-10-26)12(3)27/h5-6,11,29H,7-10H2,1-4H3,(H,24,28)
InChIKeyGPKJFSJOBJNXDQ-UHFFFAOYSA-N
XLogP2.44
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.94
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[2-chloro-4-ethylsulfonyl-3-(4-methylsulfonylpiperazin-1-yl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 10142818
N-(2-chloro-4-ethylsulfonyl-3-fluorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 23439452
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-sulfanylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 23439412
N-[2-chloro-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287436
4-[3-chloro-2-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-ethylbenzamide
CID 23439490
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
N-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287302
N-[2-chloro-4-(4-methylphenyl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22621269
N-[2-chloro-4-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287501

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylpiperazin-1-yl)-2-chloro-4-propan-2-ylsulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[3-(4-acetylpiperazin-1-yl)-2-chloro-4-propan-2-ylsulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 23439398) is N-[3-(4-acetylpiperazin-1-yl)-2-chloro-4-propan-2-ylsulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[3-(4-acetylpiperazin-1-yl)-2-chloro-4-propan-2-ylsulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[3-(4-acetylpiperazin-1-yl)-2-chloro-4-propan-2-ylsulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is CC(=O)N1CCN(c2c(S(=O)(=O)C(C)C)ccc(NC(=O)C(C)(O)C(F)(F)F)c2Cl)CC1.
What is the InChIKey of N-[3-(4-acetylpiperazin-1-yl)-2-chloro-4-propan-2-ylsulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is GPKJFSJOBJNXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClF3N3O5S/c1-11(2)32(30,31)14-6-5-13(24-17(28)18(4,29)19(21,22)23)15(20)16(14)26-9-7-25(8-10-26)12(3)27/h5-6,11,29H,7-10H2,1-4H3,(H,24,28).
What are the key properties of N-[3-(4-acetylpiperazin-1-yl)-2-chloro-4-propan-2-ylsulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-[3-(4-acetylpiperazin-1-yl)-2-chloro-4-propan-2-ylsulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 499.94 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylpiperazin-1-yl)-2-chloro-4-propan-2-ylsulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 23439398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).