N-[2-chloro-4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C16H14ClF3N4O5S — CID 22287474

IUPACN-[2-chloro-4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(S(=O)(=O)CC(=O)Nc2ncccn2)cc1Cl)C(F)(F)F
InChIInChI=1S/C16H14ClF3N4O5S/c1-15(27,16(18,19)20)13(26)23-11-4-3-9(7-10(11)17)30(28,29)8-12(25)24-14-21-5-2-6-22-14/h2-7,27H,8H2,1H3,(H,23,26)(H,21,22,24,25)
InChIKeyRCZSFGMXBGNXCP-UHFFFAOYSA-N
MW466.83 g/mol
LogP1.79
Rot. Bonds6

About N-[2-chloro-4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-[2-chloro-4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 22287474) has the molecular formula C16H14ClF3N4O5S and a molecular weight of 466.83 g/mol. Its IUPAC name is N-[2-chloro-4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID22287474
Molecular FormulaC16H14ClF3N4O5S
Molecular Weight466.83 g/mol
Exact Mass466.03
IUPAC NameN-[2-chloro-4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(S(=O)(=O)CC(=O)Nc2ncccn2)cc1Cl)C(F)(F)F
InChIInChI=1S/C16H14ClF3N4O5S/c1-15(27,16(18,19)20)13(26)23-11-4-3-9(7-10(11)17)30(28,29)8-12(25)24-14-21-5-2-6-22-14/h2-7,27H,8H2,1H3,(H,23,26)(H,21,22,24,25)
InChIKeyRCZSFGMXBGNXCP-UHFFFAOYSA-N
XLogP1.79
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.83
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[2-chloro-4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 22287474) is N-[2-chloro-4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[2-chloro-4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[2-chloro-4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is CC(O)(C(=O)Nc1ccc(S(=O)(=O)CC(=O)Nc2ncccn2)cc1Cl)C(F)(F)F.
What is the InChIKey of N-[2-chloro-4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is RCZSFGMXBGNXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O5S/c1-15(27,16(18,19)20)13(26)23-11-4-3-9(7-10(11)17)30(28,29)8-12(25)24-14-21-5-2-6-22-14/h2-7,27H,8H2,1H3,(H,23,26)(H,21,22,24,25).
What are the key properties of N-[2-chloro-4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-[2-chloro-4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 466.83 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 22287474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).