3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one

C22H19ClFN3O4S — CID 55791380

IUPAC3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
SMILESO=C(c1ccc(-c2ccccc2)[nH]c1=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H19ClFN3O4S/c23-18-14-16(6-8-19(18)24)32(30,31)27-12-10-26(11-13-27)22(29)17-7-9-20(25-21(17)28)15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,25,28)
InChIKeyRXVXEPZMQIGZMM-UHFFFAOYSA-N
MW475.93 g/mol
LogP2.98
Rot. Bonds4

About 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one

3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one (PubChem CID 55791380) has the molecular formula C22H19ClFN3O4S and a molecular weight of 475.93 g/mol. Its IUPAC name is 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
PubChem CID55791380
Molecular FormulaC22H19ClFN3O4S
Molecular Weight475.93 g/mol
Exact Mass475.08
IUPAC Name3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
SMILESO=C(c1ccc(-c2ccccc2)[nH]c1=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H19ClFN3O4S/c23-18-14-16(6-8-19(18)24)32(30,31)27-12-10-26(11-13-27)22(29)17-7-9-20(25-21(17)28)15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,25,28)
InChIKeyRXVXEPZMQIGZMM-UHFFFAOYSA-N
XLogP2.98
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one?
The IUPAC name of 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one (CID 55791380) is 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one?
The canonical SMILES for 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one is O=C(c1ccc(-c2ccccc2)[nH]c1=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one?
The InChIKey is RXVXEPZMQIGZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O4S/c23-18-14-16(6-8-19(18)24)32(30,31)27-12-10-26(11-13-27)22(29)17-7-9-20(25-21(17)28)15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,25,28).
What are the key properties of 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one?
3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one has a molecular weight of 475.93 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one is sourced from PubChem (CID 55791380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).