N-[2-chloro-4-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C22H24ClF3N2O5S — CID 22287501

IUPACN-[2-chloro-4-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc(N3CCCC(CO)C3)cc2)cc1Cl)C(F)(F)F
InChIInChI=1S/C22H24ClF3N2O5S/c1-21(31,22(24,25)26)20(30)27-19-9-8-17(11-18(19)23)34(32,33)16-6-4-15(5-7-16)28-10-2-3-14(12-28)13-29/h4-9,11,14,29,31H,2-3,10,12-13H2,1H3,(H,27,30)
InChIKeyWHVRTFYFYLMJFV-UHFFFAOYSA-N
MW520.96 g/mol
LogP3.63
Rot. Bonds6

About N-[2-chloro-4-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-[2-chloro-4-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 22287501) has the molecular formula C22H24ClF3N2O5S and a molecular weight of 520.96 g/mol. Its IUPAC name is N-[2-chloro-4-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID22287501
Molecular FormulaC22H24ClF3N2O5S
Molecular Weight520.96 g/mol
Exact Mass520.10
IUPAC NameN-[2-chloro-4-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc(N3CCCC(CO)C3)cc2)cc1Cl)C(F)(F)F
InChIInChI=1S/C22H24ClF3N2O5S/c1-21(31,22(24,25)26)20(30)27-19-9-8-17(11-18(19)23)34(32,33)16-6-4-15(5-7-16)28-10-2-3-14(12-28)13-29/h4-9,11,14,29,31H,2-3,10,12-13H2,1H3,(H,27,30)
InChIKeyWHVRTFYFYLMJFV-UHFFFAOYSA-N
XLogP3.63
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.96
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[2-chloro-4-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 22287501) is N-[2-chloro-4-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[2-chloro-4-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[2-chloro-4-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc(N3CCCC(CO)C3)cc2)cc1Cl)C(F)(F)F.
What is the InChIKey of N-[2-chloro-4-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is WHVRTFYFYLMJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O5S/c1-21(31,22(24,25)26)20(30)27-19-9-8-17(11-18(19)23)34(32,33)16-6-4-15(5-7-16)28-10-2-3-14(12-28)13-29/h4-9,11,14,29,31H,2-3,10,12-13H2,1H3,(H,27,30).
What are the key properties of N-[2-chloro-4-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-[2-chloro-4-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 520.96 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 22287501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).