5-(benzenesulfonyl)-4-(3,4-dichlorophenyl)-2-pyridin-3-ylpyrimidine

C21H13Cl2N3O2S — CID 1488204

IUPAC5-(benzenesulfonyl)-4-(3,4-dichlorophenyl)-2-pyridin-3-ylpyrimidine
SMILESO=S(=O)(c1ccccc1)c1cnc(-c2cccnc2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H13Cl2N3O2S/c22-17-9-8-14(11-18(17)23)20-19(29(27,28)16-6-2-1-3-7-16)13-25-21(26-20)15-5-4-10-24-12-15/h1-13H
InChIKeyCMTZXORZMMXAET-UHFFFAOYSA-N
MW442.33 g/mol
LogP5.35
Rot. Bonds4

About 5-(benzenesulfonyl)-4-(3,4-dichlorophenyl)-2-pyridin-3-ylpyrimidine

5-(benzenesulfonyl)-4-(3,4-dichlorophenyl)-2-pyridin-3-ylpyrimidine (PubChem CID 1488204) has the molecular formula C21H13Cl2N3O2S and a molecular weight of 442.33 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-4-(3,4-dichlorophenyl)-2-pyridin-3-ylpyrimidine.

Molecular Properties

Compound Name5-(benzenesulfonyl)-4-(3,4-dichlorophenyl)-2-pyridin-3-ylpyrimidine
PubChem CID1488204
Molecular FormulaC21H13Cl2N3O2S
Molecular Weight442.33 g/mol
Exact Mass441.01
IUPAC Name5-(benzenesulfonyl)-4-(3,4-dichlorophenyl)-2-pyridin-3-ylpyrimidine
SMILESO=S(=O)(c1ccccc1)c1cnc(-c2cccnc2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H13Cl2N3O2S/c22-17-9-8-14(11-18(17)23)20-19(29(27,28)16-6-2-1-3-7-16)13-25-21(26-20)15-5-4-10-24-12-15/h1-13H
InChIKeyCMTZXORZMMXAET-UHFFFAOYSA-N
XLogP5.35
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.33
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-4-(3,4-dichlorophenyl)-2-pyridin-3-ylpyrimidine?
The IUPAC name of 5-(benzenesulfonyl)-4-(3,4-dichlorophenyl)-2-pyridin-3-ylpyrimidine (CID 1488204) is 5-(benzenesulfonyl)-4-(3,4-dichlorophenyl)-2-pyridin-3-ylpyrimidine.
What is the SMILES notation for 5-(benzenesulfonyl)-4-(3,4-dichlorophenyl)-2-pyridin-3-ylpyrimidine?
The canonical SMILES for 5-(benzenesulfonyl)-4-(3,4-dichlorophenyl)-2-pyridin-3-ylpyrimidine is O=S(=O)(c1ccccc1)c1cnc(-c2cccnc2)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(benzenesulfonyl)-4-(3,4-dichlorophenyl)-2-pyridin-3-ylpyrimidine?
The InChIKey is CMTZXORZMMXAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O2S/c22-17-9-8-14(11-18(17)23)20-19(29(27,28)16-6-2-1-3-7-16)13-25-21(26-20)15-5-4-10-24-12-15/h1-13H.
What are the key properties of 5-(benzenesulfonyl)-4-(3,4-dichlorophenyl)-2-pyridin-3-ylpyrimidine?
5-(benzenesulfonyl)-4-(3,4-dichlorophenyl)-2-pyridin-3-ylpyrimidine has a molecular weight of 442.33 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-4-(3,4-dichlorophenyl)-2-pyridin-3-ylpyrimidine is sourced from PubChem (CID 1488204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).