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

C28H26ClF3N4O4S — CID 46374968

IUPAC3-[(3-chlorophenyl)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)Cc1cccc(Cl)c1
InChIInChI=1S/C28H26ClF3N4O4S/c29-21-5-1-3-18(13-21)16-41(39,40)17-25-26(37)34-24-14-19(7-8-23(24)33-25)27(38)36-11-9-35(10-12-36)22-6-2-4-20(15-22)28(30,31)32/h1-8,13-15,25,33H,9-12,16-17H2,(H,34,37)
InChIKeyJBOJRSZHPUOPKW-UHFFFAOYSA-N
MW607.05 g/mol
LogP4.67
Rot. Bonds6

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

3-[(3-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 46374968) has the molecular formula C28H26ClF3N4O4S and a molecular weight of 607.05 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID46374968
Molecular FormulaC28H26ClF3N4O4S
Molecular Weight607.05 g/mol
Exact Mass606.13
IUPAC Name3-[(3-chlorophenyl)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)Cc1cccc(Cl)c1
InChIInChI=1S/C28H26ClF3N4O4S/c29-21-5-1-3-18(13-21)16-41(39,40)17-25-26(37)34-24-14-19(7-8-23(24)33-25)27(38)36-11-9-35(10-12-36)22-6-2-4-20(15-22)28(30,31)32/h1-8,13-15,25,33H,9-12,16-17H2,(H,34,37)
InChIKeyJBOJRSZHPUOPKW-UHFFFAOYSA-N
XLogP4.67
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.05
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one (CID 46374968) is 3-[(3-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(3-chlorophenyl)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)Cc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is JBOJRSZHPUOPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O4S/c29-21-5-1-3-18(13-21)16-41(39,40)17-25-26(37)34-24-14-19(7-8-23(24)33-25)27(38)36-11-9-35(10-12-36)22-6-2-4-20(15-22)28(30,31)32/h1-8,13-15,25,33H,9-12,16-17H2,(H,34,37).
What are the key properties of 3-[(3-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
3-[(3-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 607.05 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 46374968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).