N-[2-chloro-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C22H23ClF3N3O5S — CID 22287436

IUPACN-[2-chloro-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCN1CCN(C(=O)c2ccc(S(=O)(=O)c3ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c3)cc2)CC1
InChIInChI=1S/C22H23ClF3N3O5S/c1-21(32,22(24,25)26)20(31)27-18-8-7-16(13-17(18)23)35(33,34)15-5-3-14(4-6-15)19(30)29-11-9-28(2)10-12-29/h3-8,13,32H,9-12H2,1-2H3,(H,27,31)
InChIKeyYKFVLWZLYHFTKX-UHFFFAOYSA-N
MW533.96 g/mol
LogP2.81
Rot. Bonds5

About N-[2-chloro-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-[2-chloro-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 22287436) has the molecular formula C22H23ClF3N3O5S and a molecular weight of 533.96 g/mol. Its IUPAC name is N-[2-chloro-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID22287436
Molecular FormulaC22H23ClF3N3O5S
Molecular Weight533.96 g/mol
Exact Mass533.10
IUPAC NameN-[2-chloro-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCN1CCN(C(=O)c2ccc(S(=O)(=O)c3ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c3)cc2)CC1
InChIInChI=1S/C22H23ClF3N3O5S/c1-21(32,22(24,25)26)20(31)27-18-8-7-16(13-17(18)23)35(33,34)15-5-3-14(4-6-15)19(30)29-11-9-28(2)10-12-29/h3-8,13,32H,9-12H2,1-2H3,(H,27,31)
InChIKeyYKFVLWZLYHFTKX-UHFFFAOYSA-N
XLogP2.81
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.96
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[2-chloro-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 22287436) is N-[2-chloro-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[2-chloro-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[2-chloro-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is CN1CCN(C(=O)c2ccc(S(=O)(=O)c3ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c3)cc2)CC1.
What is the InChIKey of N-[2-chloro-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is YKFVLWZLYHFTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O5S/c1-21(32,22(24,25)26)20(31)27-18-8-7-16(13-17(18)23)35(33,34)15-5-3-14(4-6-15)19(30)29-11-9-28(2)10-12-29/h3-8,13,32H,9-12H2,1-2H3,(H,27,31).
What are the key properties of N-[2-chloro-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-[2-chloro-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 533.96 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 22287436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).