3-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide

C21H20Cl2N4O3S — CID 71720480

IUPAC3-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc(Oc2ccc(Cl)cc2C2CCNCC2)c(Cl)c1
InChIInChI=1S/C21H20Cl2N4O3S/c22-15-1-3-19(17(11-15)14-5-8-24-9-6-14)30-20-4-2-16(12-18(20)23)31(28,29)27-21-7-10-25-13-26-21/h1-4,7,10-14,24H,5-6,8-9H2,(H,25,26,27)
InChIKeyVKMFKRUGSSIISL-UHFFFAOYSA-N
MW479.39 g/mol
LogP4.84
Rot. Bonds6

About 3-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide

3-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 71720480) has the molecular formula C21H20Cl2N4O3S and a molecular weight of 479.39 g/mol. Its IUPAC name is 3-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID71720480
Molecular FormulaC21H20Cl2N4O3S
Molecular Weight479.39 g/mol
Exact Mass478.06
IUPAC Name3-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc(Oc2ccc(Cl)cc2C2CCNCC2)c(Cl)c1
InChIInChI=1S/C21H20Cl2N4O3S/c22-15-1-3-19(17(11-15)14-5-8-24-9-6-14)30-20-4-2-16(12-18(20)23)31(28,29)27-21-7-10-25-13-26-21/h1-4,7,10-14,24H,5-6,8-9H2,(H,25,26,27)
InChIKeyVKMFKRUGSSIISL-UHFFFAOYSA-N
XLogP4.84
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide (CID 71720480) is 3-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1ccc(Oc2ccc(Cl)cc2C2CCNCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is VKMFKRUGSSIISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3S/c22-15-1-3-19(17(11-15)14-5-8-24-9-6-14)30-20-4-2-16(12-18(20)23)31(28,29)27-21-7-10-25-13-26-21/h1-4,7,10-14,24H,5-6,8-9H2,(H,25,26,27).
What are the key properties of 3-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide?
3-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 479.39 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 71720480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).