5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C21H19Cl2FN4O3S — CID 71720515

IUPAC5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(Oc2ccc(Cl)cc2C2CCNCC2)cc1F
InChIInChI=1S/C21H19Cl2FN4O3S/c22-14-1-2-18(15(9-14)13-3-6-25-7-4-13)31-19-11-17(24)20(10-16(19)23)32(29,30)28-21-5-8-26-12-27-21/h1-2,5,8-13,25H,3-4,6-7H2,(H,26,27,28)
InChIKeySTNIYZPFOAOQAO-UHFFFAOYSA-N
MW497.38 g/mol
LogP4.98
Rot. Bonds6

About 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 71720515) has the molecular formula C21H19Cl2FN4O3S and a molecular weight of 497.38 g/mol. Its IUPAC name is 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID71720515
Molecular FormulaC21H19Cl2FN4O3S
Molecular Weight497.38 g/mol
Exact Mass496.05
IUPAC Name5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(Oc2ccc(Cl)cc2C2CCNCC2)cc1F
InChIInChI=1S/C21H19Cl2FN4O3S/c22-14-1-2-18(15(9-14)13-3-6-25-7-4-13)31-19-11-17(24)20(10-16(19)23)32(29,30)28-21-5-8-26-12-27-21/h1-2,5,8-13,25H,3-4,6-7H2,(H,26,27,28)
InChIKeySTNIYZPFOAOQAO-UHFFFAOYSA-N
XLogP4.98
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 71720515) is 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1cc(Cl)c(Oc2ccc(Cl)cc2C2CCNCC2)cc1F.
What is the InChIKey of 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is STNIYZPFOAOQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O3S/c22-14-1-2-18(15(9-14)13-3-6-25-7-4-13)31-19-11-17(24)20(10-16(19)23)32(29,30)28-21-5-8-26-12-27-21/h1-2,5,8-13,25H,3-4,6-7H2,(H,26,27,28).
What are the key properties of 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 497.38 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 71720515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).