3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one

C22H23ClFN3O4S — CID 23908797

IUPAC3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCCCC3)ccc2NC1CS(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C22H23ClFN3O4S/c23-17-11-16(24)6-4-15(17)12-32(30,31)13-20-21(28)26-19-10-14(5-7-18(19)25-20)22(29)27-8-2-1-3-9-27/h4-7,10-11,20,25H,1-3,8-9,12-13H2,(H,26,28)
InChIKeyZMUPAYOFELANBF-UHFFFAOYSA-N
MW479.96 g/mol
LogP3.45
Rot. Bonds5

About 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one

3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 23908797) has the molecular formula C22H23ClFN3O4S and a molecular weight of 479.96 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID23908797
Molecular FormulaC22H23ClFN3O4S
Molecular Weight479.96 g/mol
Exact Mass479.11
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCCCC3)ccc2NC1CS(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C22H23ClFN3O4S/c23-17-11-16(24)6-4-15(17)12-32(30,31)13-20-21(28)26-19-10-14(5-7-18(19)25-20)22(29)27-8-2-1-3-9-27/h4-7,10-11,20,25H,1-3,8-9,12-13H2,(H,26,28)
InChIKeyZMUPAYOFELANBF-UHFFFAOYSA-N
XLogP3.45
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one (CID 23908797) is 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one is O=C1Nc2cc(C(=O)N3CCCCC3)ccc2NC1CS(=O)(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is ZMUPAYOFELANBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O4S/c23-17-11-16(24)6-4-15(17)12-32(30,31)13-20-21(28)26-19-10-14(5-7-18(19)25-20)22(29)27-8-2-1-3-9-27/h4-7,10-11,20,25H,1-3,8-9,12-13H2,(H,26,28).
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 479.96 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 23908797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).