N-[4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide

C20H18F3N5O5S2 — CID 24957165

IUPACN-[4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(-c2c(NN)nc(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H18F3N5O5S2/c1-11(29)28-35(32,33)15-9-3-12(4-10-15)16-17(13-5-7-14(8-6-13)34(2,30)31)25-19(20(21,22)23)26-18(16)27-24/h3-10H,24H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeySLDJVHNRHIKRHG-UHFFFAOYSA-N
MW529.52 g/mol
LogP2.34
Rot. Bonds6

About N-[4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide

N-[4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide (PubChem CID 24957165) has the molecular formula C20H18F3N5O5S2 and a molecular weight of 529.52 g/mol. Its IUPAC name is N-[4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide
PubChem CID24957165
Molecular FormulaC20H18F3N5O5S2
Molecular Weight529.52 g/mol
Exact Mass529.07
IUPAC NameN-[4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(-c2c(NN)nc(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H18F3N5O5S2/c1-11(29)28-35(32,33)15-9-3-12(4-10-15)16-17(13-5-7-14(8-6-13)34(2,30)31)25-19(20(21,22)23)26-18(16)27-24/h3-10H,24H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeySLDJVHNRHIKRHG-UHFFFAOYSA-N
XLogP2.34
TPSA161.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide (CID 24957165) is N-[4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(-c2c(NN)nc(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide?
The InChIKey is SLDJVHNRHIKRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O5S2/c1-11(29)28-35(32,33)15-9-3-12(4-10-15)16-17(13-5-7-14(8-6-13)34(2,30)31)25-19(20(21,22)23)26-18(16)27-24/h3-10H,24H2,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of N-[4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide?
N-[4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide has a molecular weight of 529.52 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide is sourced from PubChem (CID 24957165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).