4-chloro-N-[5-methyl-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C19H12ClF3N6O3S — CID 25171234

IUPAC4-chloro-N-[5-methyl-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(C(=O)c2ncnc3nc[nH]c23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C19H12ClF3N6O3S/c1-9-4-13(29-33(31,32)10-2-3-12(20)11(5-10)19(21,22)23)14(24-6-9)17(30)15-16-18(27-7-25-15)28-8-26-16/h2-8,29H,1H3,(H,25,26,27,28)
InChIKeyISXWSTIDSOLMQY-UHFFFAOYSA-N
MW496.86 g/mol
LogP3.76
Rot. Bonds5

About 4-chloro-N-[5-methyl-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-methyl-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 25171234) has the molecular formula C19H12ClF3N6O3S and a molecular weight of 496.86 g/mol. Its IUPAC name is 4-chloro-N-[5-methyl-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-methyl-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID25171234
Molecular FormulaC19H12ClF3N6O3S
Molecular Weight496.86 g/mol
Exact Mass496.03
IUPAC Name4-chloro-N-[5-methyl-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(C(=O)c2ncnc3nc[nH]c23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C19H12ClF3N6O3S/c1-9-4-13(29-33(31,32)10-2-3-12(20)11(5-10)19(21,22)23)14(24-6-9)17(30)15-16-18(27-7-25-15)28-8-26-16/h2-8,29H,1H3,(H,25,26,27,28)
InChIKeyISXWSTIDSOLMQY-UHFFFAOYSA-N
XLogP3.76
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.86
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-methyl-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-methyl-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 25171234) is 4-chloro-N-[5-methyl-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-methyl-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-methyl-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1cnc(C(=O)c2ncnc3nc[nH]c23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-chloro-N-[5-methyl-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ISXWSTIDSOLMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N6O3S/c1-9-4-13(29-33(31,32)10-2-3-12(20)11(5-10)19(21,22)23)14(24-6-9)17(30)15-16-18(27-7-25-15)28-8-26-16/h2-8,29H,1H3,(H,25,26,27,28).
What are the key properties of 4-chloro-N-[5-methyl-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-methyl-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 496.86 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-methyl-2-(7H-purine-6-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25171234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).