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

C28H25ClF4N4O4S — CID 46374973

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2NC1CS(=O)(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C28H25ClF4N4O4S/c29-21-5-2-6-22(30)20(21)15-42(40,41)16-25-26(38)35-24-13-17(7-8-23(24)34-25)27(39)37-11-9-36(10-12-37)19-4-1-3-18(14-19)28(31,32)33/h1-8,13-14,25,34H,9-12,15-16H2,(H,35,38)
InChIKeyVRNVRYDPDSXOCP-UHFFFAOYSA-N
MW625.04 g/mol
LogP4.81
Rot. Bonds6

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

3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 46374973) has the molecular formula C28H25ClF4N4O4S and a molecular weight of 625.04 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID46374973
Molecular FormulaC28H25ClF4N4O4S
Molecular Weight625.04 g/mol
Exact Mass624.12
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2NC1CS(=O)(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C28H25ClF4N4O4S/c29-21-5-2-6-22(30)20(21)15-42(40,41)16-25-26(38)35-24-13-17(7-8-23(24)34-25)27(39)37-11-9-36(10-12-37)19-4-1-3-18(14-19)28(31,32)33/h1-8,13-14,25,34H,9-12,15-16H2,(H,35,38)
InChIKeyVRNVRYDPDSXOCP-UHFFFAOYSA-N
XLogP4.81
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.04
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-(piperidine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 23995509
3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 23821718
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-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 20967295
(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
N-[2-chloro-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 43876499
3-[(2-fluorophenyl)methylsulfanylmethyl]-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 20967299
[1-(3-chlorophenyl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17153069
[4-[dimethylsulfamoyl(methyl)amino]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 92664254
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
(1S,2S,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299242
(1R,2R,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521978

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one (CID 46374973) is 3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one is O=C1Nc2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2NC1CS(=O)(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is VRNVRYDPDSXOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF4N4O4S/c29-21-5-2-6-22(30)20(21)15-42(40,41)16-25-26(38)35-24-13-17(7-8-23(24)34-25)27(39)37-11-9-36(10-12-37)19-4-1-3-18(14-19)28(31,32)33/h1-8,13-14,25,34H,9-12,15-16H2,(H,35,38).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 625.04 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 46374973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).