2,3-dichloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide

C18H14Cl2FN3O3S — CID 90516519

IUPAC2,3-dichloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide
SMILESO=c1cc(-c2ccc(F)cc2)ncn1CCNS(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2FN3O3S/c19-14-2-1-3-16(18(14)20)28(26,27)23-8-9-24-11-22-15(10-17(24)25)12-4-6-13(21)7-5-12/h1-7,10-11,23H,8-9H2
InChIKeyFXDKJWRTGDPXCJ-UHFFFAOYSA-N
MW442.30 g/mol
LogP3.33
Rot. Bonds6

About 2,3-dichloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide

2,3-dichloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide (PubChem CID 90516519) has the molecular formula C18H14Cl2FN3O3S and a molecular weight of 442.30 g/mol. Its IUPAC name is 2,3-dichloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide
PubChem CID90516519
Molecular FormulaC18H14Cl2FN3O3S
Molecular Weight442.30 g/mol
Exact Mass441.01
IUPAC Name2,3-dichloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide
SMILESO=c1cc(-c2ccc(F)cc2)ncn1CCNS(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl2FN3O3S/c19-14-2-1-3-16(18(14)20)28(26,27)23-8-9-24-11-22-15(10-17(24)25)12-4-6-13(21)7-5-12/h1-7,10-11,23H,8-9H2
InChIKeyFXDKJWRTGDPXCJ-UHFFFAOYSA-N
XLogP3.33
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of 2,3-dichloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide (CID 90516519) is 2,3-dichloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 2,3-dichloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide is O=c1cc(-c2ccc(F)cc2)ncn1CCNS(=O)(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide?
The InChIKey is FXDKJWRTGDPXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN3O3S/c19-14-2-1-3-16(18(14)20)28(26,27)23-8-9-24-11-22-15(10-17(24)25)12-4-6-13(21)7-5-12/h1-7,10-11,23H,8-9H2.
What are the key properties of 2,3-dichloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide?
2,3-dichloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide has a molecular weight of 442.30 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 90516519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).