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

C19H18F3N5O4S2 — CID 24957166

IUPAC4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2c(NN)nc(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H18F3N5O4S2/c1-24-33(30,31)14-9-3-11(4-10-14)15-16(12-5-7-13(8-6-12)32(2,28)29)25-18(19(20,21)22)26-17(15)27-23/h3-10,24H,23H2,1-2H3,(H,25,26,27)
InChIKeySVCJEIHIBNYNGK-UHFFFAOYSA-N
MW501.51 g/mol
LogP2.43
Rot. Bonds6

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

4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]-N-methylbenzenesulfonamide (PubChem CID 24957166) has the molecular formula C19H18F3N5O4S2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]-N-methylbenzenesulfonamide
PubChem CID24957166
Molecular FormulaC19H18F3N5O4S2
Molecular Weight501.51 g/mol
Exact Mass501.08
IUPAC Name4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2c(NN)nc(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H18F3N5O4S2/c1-24-33(30,31)14-9-3-11(4-10-14)15-16(12-5-7-13(8-6-12)32(2,28)29)25-18(19(20,21)22)26-17(15)27-23/h3-10,24H,23H2,1-2H3,(H,25,26,27)
InChIKeySVCJEIHIBNYNGK-UHFFFAOYSA-N
XLogP2.43
TPSA144.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 9931215
2,4-Diaminopyrimidine derivative, 7h
CID 11546904
N-benzyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 11429689
2-(4-methylsulfonylphenyl)-N-(1-phenylethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456545
N-benzyl-N-methyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456592
N-(cyclohex-3-en-1-ylmethyl)-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456593
N-[(4-fluorophenyl)methyl]-5-methyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456615
5-ethyl-N-[(4-fluorophenyl)methyl]-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456616
N-[(4-aminophenyl)methyl]-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456618
N-cyclohexyl-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456620
2-(4-methylsulfonylphenyl)-N-pentyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456642
N-(cyclohexylmethyl)-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456666

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]-N-methylbenzenesulfonamide (CID 24957166) is 4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(-c2c(NN)nc(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is SVCJEIHIBNYNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O4S2/c1-24-33(30,31)14-9-3-11(4-10-14)15-16(12-5-7-13(8-6-12)32(2,28)29)25-18(19(20,21)22)26-17(15)27-23/h3-10,24H,23H2,1-2H3,(H,25,26,27).
What are the key properties of 4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]-N-methylbenzenesulfonamide?
4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 501.51 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydrazinyl-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 24957166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).