4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide

C22H22FN5O2S2 — CID 171989690

IUPAC4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCC(C)CCSc1nc(Nc2ccc(S(N)(=O)=O)cc2)c(C#N)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H22FN5O2S2/c1-14(2)11-12-31-22-27-20(15-3-5-16(23)6-4-15)19(13-24)21(28-22)26-17-7-9-18(10-8-17)32(25,29)30/h3-10,14H,11-12H2,1-2H3,(H2,25,29,30)(H,26,27,28)
InChIKeyCPALJEIFJLIPTH-UHFFFAOYSA-N
MW471.58 g/mol
LogP4.68
Rot. Bonds8

About 4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide

4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 171989690) has the molecular formula C22H22FN5O2S2 and a molecular weight of 471.58 g/mol. Its IUPAC name is 4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID171989690
Molecular FormulaC22H22FN5O2S2
Molecular Weight471.58 g/mol
Exact Mass471.12
IUPAC Name4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCC(C)CCSc1nc(Nc2ccc(S(N)(=O)=O)cc2)c(C#N)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H22FN5O2S2/c1-14(2)11-12-31-22-27-20(15-3-5-16(23)6-4-15)19(13-24)21(28-22)26-17-7-9-18(10-8-17)32(25,29)30/h3-10,14H,11-12H2,1-2H3,(H2,25,29,30)(H,26,27,28)
InChIKeyCPALJEIFJLIPTH-UHFFFAOYSA-N
XLogP4.68
TPSA121.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide (CID 171989690) is 4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide is CC(C)CCSc1nc(Nc2ccc(S(N)(=O)=O)cc2)c(C#N)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is CPALJEIFJLIPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S2/c1-14(2)11-12-31-22-27-20(15-3-5-16(23)6-4-15)19(13-24)21(28-22)26-17-7-9-18(10-8-17)32(25,29)30/h3-10,14H,11-12H2,1-2H3,(H2,25,29,30)(H,26,27,28).
What are the key properties of 4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide?
4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 471.58 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 171989690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).