3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one

C22H23ClFN3O4S — CID 23995509

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCCCC3)ccc2NC1CS(=O)(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C22H23ClFN3O4S/c23-16-5-4-6-17(24)15(16)12-32(30,31)13-20-21(28)26-19-11-14(7-8-18(19)25-20)22(29)27-9-2-1-3-10-27/h4-8,11,20,25H,1-3,9-10,12-13H2,(H,26,28)
InChIKeyNVSHZXXGNZYTES-UHFFFAOYSA-N
MW479.96 g/mol
LogP3.45
Rot. Bonds5

About 3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one

3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 23995509) has the molecular formula C22H23ClFN3O4S and a molecular weight of 479.96 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID23995509
Molecular FormulaC22H23ClFN3O4S
Molecular Weight479.96 g/mol
Exact Mass479.11
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCCCC3)ccc2NC1CS(=O)(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C22H23ClFN3O4S/c23-16-5-4-6-17(24)15(16)12-32(30,31)13-20-21(28)26-19-11-14(7-8-18(19)25-20)22(29)27-9-2-1-3-10-27/h4-8,11,20,25H,1-3,9-10,12-13H2,(H,26,28)
InChIKeyNVSHZXXGNZYTES-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

Analyze 3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one with MolForge

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 46374973
3-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 20967540
3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 23821718
2-[(3-fluorophenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
CID 20975245
(3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 98366475
(2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92906350
N-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 23850373
3-[(2-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 20967295
3-[(2-fluorophenyl)methylsulfanylmethyl]-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 20967299
(2R)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-(2-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92698516
(2S)-2-[(4-fluorophenyl)methylsulfonylmethyl]-3-oxo-N-(2-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92698517
3-butan-2-yl-7-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 22427162

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one (CID 23995509) is 3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one is O=C1Nc2cc(C(=O)N3CCCCC3)ccc2NC1CS(=O)(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is NVSHZXXGNZYTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O4S/c23-16-5-4-6-17(24)15(16)12-32(30,31)13-20-21(28)26-19-11-14(7-8-18(19)25-20)22(29)27-9-2-1-3-10-27/h4-8,11,20,25H,1-3,9-10,12-13H2,(H,26,28).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one?
3-[(2-chloro-6-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-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 23995509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).